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-chloro-6-methylpyrimidine-4-carboxamide

C22H29ClN8O2 — CID 59508247

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-chloro-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)nc(Cl)n1
InChIInChI=1S/C22H29ClN8O2/c1-12-8-16(25-20(23)24-12)19(32)26-18-15-11-31(22(3,4)17(15)27-28-18)21(33)30-10-14-6-5-7-29(14)9-13(30)2/h8,13-14H,5-7,9-11H2,1-4H3,(H2,26,27,28,32)/t13-,14-/m0/s1
InChIKeySAXJJLDVMLXELR-KBPBESRZSA-N
MW472.98 g/mol
LogP2.75
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-chloro-6-methylpyrimidine-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-chloro-6-methylpyrimidine-4-carboxamide (PubChem CID 59508247) has the molecular formula C22H29ClN8O2 and a molecular weight of 472.98 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-chloro-6-methylpyrimidine-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-chloro-6-methylpyrimidine-4-carboxamide
PubChem CID59508247
Molecular FormulaC22H29ClN8O2
Molecular Weight472.98 g/mol
Exact Mass472.21
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-chloro-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)nc(Cl)n1
InChIInChI=1S/C22H29ClN8O2/c1-12-8-16(25-20(23)24-12)19(32)26-18-15-11-31(22(3,4)17(15)27-28-18)21(33)30-10-14-6-5-7-29(14)9-13(30)2/h8,13-14H,5-7,9-11H2,1-4H3,(H2,26,27,28,32)/t13-,14-/m0/s1
InChIKeySAXJJLDVMLXELR-KBPBESRZSA-N
XLogP2.75
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 52.75
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-chloro-6-methylpyrimidine-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-chloro-6-methylpyrimidine-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-chloro-6-methylpyrimidine-4-carboxamide (CID 59508247) 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-chloro-6-methylpyrimidine-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-chloro-6-methylpyrimidine-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-chloro-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)nc(Cl)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-chloro-6-methylpyrimidine-4-carboxamide?
The InChIKey is SAXJJLDVMLXELR-KBPBESRZSA-N. The full InChI is InChI=1S/C22H29ClN8O2/c1-12-8-16(25-20(23)24-12)19(32)26-18-15-11-31(22(3,4)17(15)27-28-18)21(33)30-10-14-6-5-7-29(14)9-13(30)2/h8,13-14H,5-7,9-11H2,1-4H3,(H2,26,27,28,32)/t13-,14-/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-chloro-6-methylpyrimidine-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-chloro-6-methylpyrimidine-4-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 2.75, 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-chloro-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 59508247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).