(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

C42H63ClF2N16O4 — CID 157444518

About (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 157444518) has the molecular formula C42H63ClF2N16O4 and a molecular weight of 929.52 g/mol. Its IUPAC name is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
• PubChem CID: 157444518
• Molecular Formula: C42H63ClF2N16O4
• Molecular Weight: 929.52 g/mol
• Exact Mass: 928.49
• IUPAC Name: (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
• SMILES: CCN1C[C@H](C)N(C(=O)N2Cc3c(N)n[nH]c3C2(C)C)C[C@H]1C.CCN1C[C@H](C)N(C(=O)N2Cc3c(Nc4nc(OC)ncc4F)n[nH]c3C2(C)C)C[C@H]1C.COc1ncc(F)c(Cl)n1
• InChI: InChI=1S/C21H31FN8O2.C16H28N6O.C5H4ClFN2O/c1-7-28-9-13(3)29(10-12(28)2)20(31)30-11-14-16(21(30,4)5)26-27-17(14)24-18-15(22)8-23-19(25-18)32-6;1-6-20-7-11(3)21(8-10(20)2)15(23)22-9-12-13(16(22,4)5)18-19-14(12)17;1-10-5-8-2-3(7)4(6)9-5/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27);10-11H,6-9H2,1-5H3,(H3,17,18,19);2H,1H3/t12-,13+;10-,11+;/m11./s1
• InChIKey: BSBGBTRNWOCQAN-XSDBBMGCSA-N
• XLogP: 5.53
• TPSA: 219.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?

The IUPAC name of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 157444518) is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

What is the SMILES notation for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?

The canonical SMILES for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is CCN1C[C@H](C)N(C(=O)N2Cc3c(N)n[nH]c3C2(C)C)C[C@H]1C.CCN1C[C@H](C)N(C(=O)N2Cc3c(Nc4nc(OC)ncc4F)n[nH]c3C2(C)C)C[C@H]1C.COc1ncc(F)c(Cl)n1.

What is the InChIKey of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?

The InChIKey is BSBGBTRNWOCQAN-XSDBBMGCSA-N. The full InChI is InChI=1S/C21H31FN8O2.C16H28N6O.C5H4ClFN2O/c1-7-28-9-13(3)29(10-12(28)2)20(31)30-11-14-16(21(30,4)5)26-27-17(14)24-18-15(22)8-23-19(25-18)32-6;1-6-20-7-11(3)21(8-10(20)2)15(23)22-9-12-13(16(22,4)5)18-19-14(12)17;1-10-5-8-2-3(7)4(6)9-5/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27);10-11H,6-9H2,1-5H3,(H3,17,18,19);2H,1H3/t12-,13+;10-,11+;/m11./s1.

What are the key properties of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?

(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 929.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]methanone;4-chloro-5-fluoro-2-methoxypyrimidine;[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 157444518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).