2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C54H73Cl4N19O5 — CID 165056710

About 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 165056710) has the molecular formula C54H73Cl4N19O5 and a molecular weight of 1210.12 g/mol. Its IUPAC name is 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 165056710
• Molecular Formula: C54H73Cl4N19O5
• Molecular Weight: 1210.12 g/mol
• Exact Mass: 1207.48
• IUPAC Name: 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3Cl)C[C@@]2(C)C1.C[C@@]12CN(C(=O)CC#N)C[C@]1(C)CN(c1nc(Nc3cnn(CCO)c3)ncc1Cl)C2.C[C@@]12CNC[C@]1(C)CN(c1nc(Nc3cnn(CCO)c3)ncc1Cl)C2
• InChI: InChI=1S/C20H25ClN8O2.C17H24Cl2N4O2.C17H24ClN7O/c1-19-10-27(16(31)3-4-22)11-20(19,2)13-28(12-19)17-15(21)8-23-18(26-17)25-14-7-24-29(9-14)5-6-30;1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(18)6-20-13(19)21-12;1-16-8-19-9-17(16,2)11-24(10-16)14-13(18)6-20-15(23-14)22-12-5-21-25(7-12)3-4-26/h7-9,30H,3,5-6,10-13H2,1-2H3,(H,23,25,26);6H,7-10H2,1-5H3;5-7,19,26H,3-4,8-11H2,1-2H3,(H,20,22,23)/t19-,20+;2*16-,17+
• InChIKey: QNXBMVSZYRVBMT-BDBNDCHZSA-N
• XLogP: 7.02
• TPSA: 272.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.12
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 165056710) is 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3nc(Cl)ncc3Cl)C[C@@]2(C)C1.C[C@@]12CN(C(=O)CC#N)C[C@]1(C)CN(c1nc(Nc3cnn(CCO)c3)ncc1Cl)C2.C[C@@]12CNC[C@]1(C)CN(c1nc(Nc3cnn(CCO)c3)ncc1Cl)C2.

What is the InChIKey of 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is QNXBMVSZYRVBMT-BDBNDCHZSA-N. The full InChI is InChI=1S/C20H25ClN8O2.C17H24Cl2N4O2.C17H24ClN7O/c1-19-10-27(16(31)3-4-22)11-20(19,2)13-28(12-19)17-15(21)8-23-18(26-17)25-14-7-24-29(9-14)5-6-30;1-15(2,3)25-14(24)23-9-16(4)7-22(8-17(16,5)10-23)12-11(18)6-20-13(19)21-12;1-16-8-19-9-17(16,2)11-24(10-16)14-13(18)6-20-15(23-14)22-12-5-21-25(7-12)3-4-26/h7-9,30H,3,5-6,10-13H2,1-2H3,(H,23,25,26);6H,7-10H2,1-5H3;5-7,19,26H,3-4,8-11H2,1-2H3,(H,20,22,23)/t19-,20+;2*16-,17+.

What are the key properties of 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 1210.12 g/mol, XLogP of 7.02, 12 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 165056710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).