N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

C23H32N8O2 — CID 59508272

IUPACN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)nc(C)n1
InChIInChI=1S/C23H32N8O2/c1-13-9-18(25-15(3)24-13)21(32)26-20-17-12-31(23(4,5)19(17)27-28-20)22(33)30-11-16-7-6-8-29(16)10-14(30)2/h9,14,16H,6-8,10-12H2,1-5H3,(H2,26,27,28,32)/t14-,16-/m0/s1
InChIKeyUPJKCCWDOKHOKO-HOCLYGCPSA-N
MW452.56 g/mol
LogP2.41
Rot. Bonds2

About N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide (PubChem CID 59508272) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
PubChem CID59508272
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)nc(C)n1
InChIInChI=1S/C23H32N8O2/c1-13-9-18(25-15(3)24-13)21(32)26-20-17-12-31(23(4,5)19(17)27-28-20)22(33)30-11-16-7-6-8-29(16)10-14(30)2/h9,14,16H,6-8,10-12H2,1-5H3,(H2,26,27,28,32)/t14-,16-/m0/s1
InChIKeyUPJKCCWDOKHOKO-HOCLYGCPSA-N
XLogP2.41
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide (CID 59508272) is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)nc(C)n1.
What is the InChIKey of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is UPJKCCWDOKHOKO-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-13-9-18(25-15(3)24-13)21(32)26-20-17-12-31(23(4,5)19(17)27-28-20)22(33)30-11-16-7-6-8-29(16)10-14(30)2/h9,14,16H,6-8,10-12H2,1-5H3,(H2,26,27,28,32)/t14-,16-/m0/s1.
What are the key properties of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide?
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 59508272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).