[(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine

C91H101Cl6F4N19O18P2 — CID 161378321

About [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine

[(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 161378321) has the molecular formula C91H101Cl6F4N19O18P2 and a molecular weight of 2099.58 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 161378321
• Molecular Formula: C91H101Cl6F4N19O18P2
• Molecular Weight: 2099.58 g/mol
• Exact Mass: 2095.51
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CC(C)OP(=O)(COC[C@H]1O[C@@H](n2cc(F)c3c(N[C@@H](C)c4ccccc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OC(C)C.C[C@H](Nc1nc(Cl)nc2[nH]cc(F)c12)c1ccccc1.C[C@H](Nc1nc(Cl)nc2c1c(F)cn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1.Fc1c[nH]c2nc(Cl)nc(Cl)c12
• InChI: InChI=1S/C29H39ClFN4O7P.C22H25ClN4O4.C20H23ClFN4O7P.C14H12ClFN4.C6H2Cl2FN3/c1-16(2)41-43(36,42-17(3)4)15-37-14-21-23-24(40-29(6,7)39-23)27(38-21)35-13-20(31)22-25(33-28(30)34-26(22)35)32-18(5)19-11-9-8-10-12-19;1-12(13-7-5-4-6-8-13)24-18-14-9-10-27(19(14)26-21(23)25-18)20-17-16(15(11-28)29-20)30-22(2,3)31-17;1-10(11-5-3-2-4-6-11)23-17-14-12(22)7-26(18(14)25-20(21)24-17)19-16(28)15(27)13(33-19)8-32-9-34(29,30)31;1-8(9-5-3-2-4-6-9)18-13-11-10(16)7-17-12(11)19-14(15)20-13;7-4-3-2(9)1-10-5(3)12-6(8)11-4/h8-13,16-18,21,23-24,27H,14-15H2,1-7H3,(H,32,33,34);4-10,12,15-17,20,28H,11H2,1-3H3,(H,24,25,26);2-7,10,13,15-16,19,27-28H,8-9H2,1H3,(H,23,24,25)(H2,29,30,31);2-8H,1H3,(H2,17,18,19,20);1H,(H,10,11,12)/t18-,21+,23+,24+,27+;12-,15+,16+,17+,20+;10-,13+,15+,16+,19+;8-;/m0000./s1
• InChIKey: VRJJTYFZMGIADA-HKUYHEAWSA-N
• XLogP: 18.99
• TPSA: 460.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.58
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine (CID 161378321) is [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine is CC(C)OP(=O)(COC[C@H]1O[C@@H](n2cc(F)c3c(N[C@@H](C)c4ccccc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OC(C)C.C[C@H](Nc1nc(Cl)nc2[nH]cc(F)c12)c1ccccc1.C[C@H](Nc1nc(Cl)nc2c1c(F)cn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1.Fc1c[nH]c2nc(Cl)nc(Cl)c12.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is VRJJTYFZMGIADA-HKUYHEAWSA-N. The full InChI is InChI=1S/C29H39ClFN4O7P.C22H25ClN4O4.C20H23ClFN4O7P.C14H12ClFN4.C6H2Cl2FN3/c1-16(2)41-43(36,42-17(3)4)15-37-14-21-23-24(40-29(6,7)39-23)27(38-21)35-13-20(31)22-25(33-28(30)34-26(22)35)32-18(5)19-11-9-8-10-12-19;1-12(13-7-5-4-6-8-13)24-18-14-9-10-27(19(14)26-21(23)25-18)20-17-16(15(11-28)29-20)30-22(2,3)31-17;1-10(11-5-3-2-4-6-11)23-17-14-12(22)7-26(18(14)25-20(21)24-17)19-16(28)15(27)13(33-19)8-32-9-34(29,30)31;1-8(9-5-3-2-4-6-9)18-13-11-10(16)7-17-12(11)19-14(15)20-13;7-4-3-2(9)1-10-5(3)12-6(8)11-4/h8-13,16-18,21,23-24,27H,14-15H2,1-7H3,(H,32,33,34);4-10,12,15-17,20,28H,11H2,1-3H3,(H,24,25,26);2-7,10,13,15-16,19,27-28H,8-9H2,1H3,(H,23,24,25)(H2,29,30,31);2-8H,1H3,(H2,17,18,19,20);1H,(H,10,11,12)/t18-,21+,23+,24+,27+;12-,15+,16+,17+,20+;10-,13+,15+,16+,19+;8-;/m0000./s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine?

[(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 2099.58 g/mol, XLogP of 18.99, 28 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[2-chloro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-[di(propan-2-yloxy)phosphorylmethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,4R,5R)-5-[2-chloro-5-fluoro-4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;2-chloro-5-fluoro-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161378321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).