[2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane

C95H126ClN21O16S3 — CID 157359227

About [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane

[2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane (PubChem CID 157359227) has the molecular formula C95H126ClN21O16S3 and a molecular weight of 1949.84 g/mol. Its IUPAC name is [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane.

Molecular Properties

• Compound Name: [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane
• PubChem CID: 157359227
• Molecular Formula: C95H126ClN21O16S3
• Molecular Weight: 1949.84 g/mol
• Exact Mass: 1947.85
• IUPAC Name: [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane
• SMILES: C1CCOC1.CC(C)(C)C(=O)OCn1ccc2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.CCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4cc[nH]c4n3)cc2)C1.CCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COC(=O)C(C)(C)C)c4n3)cc2)C1.CO.COCCN1CC[C@H](N(C)c2ccc(N)cc2)C1.S.S.S
• InChI: InChI=1S/C32H39N7O5.C26H29N7O3.C18H17ClN4O5.C14H23N3O.C4H8O.CH4O.3H2S/c1-6-16-37-17-14-25(20-37)36(5)23-12-10-22(11-13-23)33-31-34-28-27(15-18-38(28)21-43-30(40)32(2,3)4)29(35-31)44-26-9-7-8-24(19-26)39(41)42;1-3-14-32-15-12-21(17-32)31(2)19-9-7-18(8-10-19)28-26-29-24-23(11-13-27-24)25(30-26)36-22-6-4-5-20(16-22)33(34)35;1-18(2,3)16(24)27-10-22-8-7-13-14(22)20-17(19)21-15(13)28-12-6-4-5-11(9-12)23(25)26;1-16(13-5-3-12(15)4-6-13)14-7-8-17(11-14)9-10-18-2;1-2-4-5-3-1;1-2;;;/h7-13,15,18-19,25H,6,14,16-17,20-21H2,1-5H3,(H,33,34,35);4-11,13,16,21H,3,12,14-15,17H2,1-2H3,(H2,27,28,29,30);4-9H,10H2,1-3H3;3-6,14H,7-11,15H2,1-2H3;1-4H2;2H,1H3;3*1H2/t25-;21-;;14-;;;;;/m00.0...../s1
• InChIKey: BILCHODXXDPBSC-HVMHNQNTSA-N
• XLogP: 18.17
• TPSA: 420.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.84
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane?

The IUPAC name of [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane (CID 157359227) is [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane.

What is the SMILES notation for [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane?

The canonical SMILES for [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane is C1CCOC1.CC(C)(C)C(=O)OCn1ccc2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.CCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4cc[nH]c4n3)cc2)C1.CCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COC(=O)C(C)(C)C)c4n3)cc2)C1.CO.COCCN1CC[C@H](N(C)c2ccc(N)cc2)C1.S.S.S.

What is the InChIKey of [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane?

The InChIKey is BILCHODXXDPBSC-HVMHNQNTSA-N. The full InChI is InChI=1S/C32H39N7O5.C26H29N7O3.C18H17ClN4O5.C14H23N3O.C4H8O.CH4O.3H2S/c1-6-16-37-17-14-25(20-37)36(5)23-12-10-22(11-13-23)33-31-34-28-27(15-18-38(28)21-43-30(40)32(2,3)4)29(35-31)44-26-9-7-8-24(19-26)39(41)42;1-3-14-32-15-12-21(17-32)31(2)19-9-7-18(8-10-19)28-26-29-24-23(11-13-27-24)25(30-26)36-22-6-4-5-20(16-22)33(34)35;1-18(2,3)16(24)27-10-22-8-7-13-14(22)20-17(19)21-15(13)28-12-6-4-5-11(9-12)23(25)26;1-16(13-5-3-12(15)4-6-13)14-7-8-17(11-14)9-10-18-2;1-2-4-5-3-1;1-2;;;/h7-13,15,18-19,25H,6,14,16-17,20-21H2,1-5H3,(H,33,34,35);4-11,13,16,21H,3,12,14-15,17H2,1-2H3,(H2,27,28,29,30);4-9H,10H2,1-3H3;3-6,14H,7-11,15H2,1-2H3;1-4H2;2H,1H3;3*1H2/t25-;21-;;14-;;;;;/m00.0...../s1.

What are the key properties of [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane?

[2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane has a molecular weight of 1949.84 g/mol, XLogP of 18.17, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;4-N-methyl-1-N-[4-(3-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-N-[(3S)-1-propylpyrrolidin-3-yl]benzene-1,4-diamine;[2-[4-[methyl-[(3S)-1-propylpyrrolidin-3-yl]amino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;oxolane;sulfane is sourced from PubChem (CID 157359227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).