4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile

C76H103Cl4N29O3 — CID 157382432

About 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile

4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile (PubChem CID 157382432) has the molecular formula C76H103Cl4N29O3 and a molecular weight of 1612.67 g/mol. Its IUPAC name is 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
• PubChem CID: 157382432
• Molecular Formula: C76H103Cl4N29O3
• Molecular Weight: 1612.67 g/mol
• Exact Mass: 1609.76
• IUPAC Name: 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
• SMILES: CCC(=O)N1CC2CC(Nc3nc(Nc4cn(C)cn4)ncc3Cl)CC2C1.CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cn(C)cn4)ncc3Cl)CC2)CC1.CCCn1cc(Nc2ncc(Cl)c(NC3CC4CN(C(=O)CC#N)CC4C3)n2)cn1.CCCn1cc(Nc2ncc(Cl)c(NC3CC4CNCC4C3)n2)cn1
• InChI: InChI=1S/C21H30ClN7O.C20H25ClN8O.C18H24ClN7O.C17H24ClN7/c1-3-18(30)29-10-8-21(9-11-29)6-4-15(5-7-21)25-19-16(22)12-23-20(27-19)26-17-13-28(2)14-24-17;1-2-5-29-12-16(8-24-29)26-20-23-9-17(21)19(27-20)25-15-6-13-10-28(11-14(13)7-15)18(30)3-4-22;1-3-16(27)26-7-11-4-13(5-12(11)8-26)22-17-14(19)6-20-18(24-17)23-15-9-25(2)10-21-15;1-2-3-25-10-14(8-21-25)23-17-20-9-15(18)16(24-17)22-13-4-11-6-19-7-12(11)5-13/h12-15H,3-11H2,1-2H3,(H2,23,25,26,27);8-9,12-15H,2-3,5-7,10-11H2,1H3,(H2,23,25,26,27);6,9-13H,3-5,7-8H2,1-2H3,(H2,20,22,23,24);8-13,19H,2-7H2,1H3,(H2,20,22,23,24)
• InChIKey: BLARVMOKUHNNKI-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 367.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.67
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?

The IUPAC name of 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile (CID 157382432) is 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile.

What is the SMILES notation for 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?

The canonical SMILES for 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile is CCC(=O)N1CC2CC(Nc3nc(Nc4cn(C)cn4)ncc3Cl)CC2C1.CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cn(C)cn4)ncc3Cl)CC2)CC1.CCCn1cc(Nc2ncc(Cl)c(NC3CC4CN(C(=O)CC#N)CC4C3)n2)cn1.CCCn1cc(Nc2ncc(Cl)c(NC3CC4CNCC4C3)n2)cn1.

What is the InChIKey of 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?

The InChIKey is BLARVMOKUHNNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O.C20H25ClN8O.C18H24ClN7O.C17H24ClN7/c1-3-18(30)29-10-8-21(9-11-29)6-4-15(5-7-21)25-19-16(22)12-23-20(27-19)26-17-13-28(2)14-24-17;1-2-5-29-12-16(8-24-29)26-20-23-9-17(21)19(27-20)25-15-6-13-10-28(11-14(13)7-15)18(30)3-4-22;1-3-16(27)26-7-11-4-13(5-12(11)8-26)22-17-14(19)6-20-18(24-17)23-15-9-25(2)10-21-15;1-2-3-25-10-14(8-21-25)23-17-20-9-15(18)16(24-17)22-13-4-11-6-19-7-12(11)5-13/h12-15H,3-11H2,1-2H3,(H2,23,25,26,27);8-9,12-15H,2-3,5-7,10-11H2,1H3,(H2,23,25,26,27);6,9-13H,3-5,7-8H2,1-2H3,(H2,20,22,23,24);8-13,19H,2-7H2,1H3,(H2,20,22,23,24).

What are the key properties of 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile?

4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile has a molecular weight of 1612.67 g/mol, XLogP of 12.58, 23 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 157382432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).