(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

C46H67ClF2N16O2 — CID 158179435

About (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-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)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 158179435) has the molecular formula C46H67ClF2N16O2 and a molecular weight of 949.60 g/mol. Its IUPAC name is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-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)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
• PubChem CID: 158179435
• Molecular Formula: C46H67ClF2N16O2
• Molecular Weight: 949.60 g/mol
• Exact Mass: 948.53
• IUPAC Name: (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
• SMILES: C[C@H]1CN(C)C2(CCCC2)CN1C(=O)N1Cc2c(N)n[nH]c2C1(C)C.Cc1ncc(F)c(Cl)n1.Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC4(CCCC4)N(C)C[C@@H]2C)C3(C)C)n1
• InChI: InChI=1S/C23H33FN8O.C18H30N6O.C5H4ClFN2/c1-14-11-30(5)23(8-6-7-9-23)13-31(14)21(33)32-12-16-18(22(32,3)4)28-29-19(16)27-20-17(24)10-25-15(2)26-20;1-12-9-22(4)18(7-5-6-8-18)11-23(12)16(25)24-10-13-14(17(24,2)3)20-21-15(13)19;1-3-8-2-4(7)5(6)9-3/h10,14H,6-9,11-13H2,1-5H3,(H2,25,26,27,28,29);12H,5-11H2,1-4H3,(H3,19,20,21);2H,1H3/t14-;12-;/m00./s1
• InChIKey: FYJYCQYUFCRXBW-JZGLDBNLSA-N
• XLogP: 7.20
• TPSA: 200.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.60
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-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)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 158179435) is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-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)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-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)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is C[C@H]1CN(C)C2(CCCC2)CN1C(=O)N1Cc2c(N)n[nH]c2C1(C)C.Cc1ncc(F)c(Cl)n1.Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC4(CCCC4)N(C)C[C@@H]2C)C3(C)C)n1.

What is the InChIKey of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?

The InChIKey is FYJYCQYUFCRXBW-JZGLDBNLSA-N. The full InChI is InChI=1S/C23H33FN8O.C18H30N6O.C5H4ClFN2/c1-14-11-30(5)23(8-6-7-9-23)13-31(14)21(33)32-12-16-18(22(32,3)4)28-29-19(16)27-20-17(24)10-25-15(2)26-20;1-12-9-22(4)18(7-5-6-8-18)11-23(12)16(25)24-10-13-14(17(24,2)3)20-21-15(13)19;1-3-8-2-4(7)5(6)9-3/h10,14H,6-9,11-13H2,1-5H3,(H2,25,26,27,28,29);12H,5-11H2,1-4H3,(H3,19,20,21);2H,1H3/t14-;12-;/m00./s1.

What are the key properties of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-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)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 949.60 g/mol, XLogP of 7.20, 2 rotatable bonds, 4 hydrogen bond donors, and 12 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)-[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]methanone;4-chloro-5-fluoro-2-methylpyrimidine;[(8S)-6,8-dimethyl-6,9-diazaspiro[4.5]decan-9-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 158179435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).