N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide

C22H28N8O4 — CID 122626100

IUPACN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C=C3)nc(OC)n1
InChIInChI=1S/C22H28N8O4/c1-13-10-28-7-4-5-14(28)11-30(13)22(32)29-8-6-16-15(12-29)19(27-26-16)25-20(31)17-9-18(33-2)24-21(23-17)34-3/h6,8-9,13-14H,4-5,7,10-12H2,1-3H3,(H2,25,26,27,31)/t13-,14-/m0/s1
InChIKeyIBEHUVGVJOJWGJ-KBPBESRZSA-N
MW468.52 g/mol
LogP1.54
Rot. Bonds4

About N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide (PubChem CID 122626100) has the molecular formula C22H28N8O4 and a molecular weight of 468.52 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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide
PubChem CID122626100
Molecular FormulaC22H28N8O4
Molecular Weight468.52 g/mol
Exact Mass468.22
IUPAC NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C=C3)nc(OC)n1
InChIInChI=1S/C22H28N8O4/c1-13-10-28-7-4-5-14(28)11-30(13)22(32)29-8-6-16-15(12-29)19(27-26-16)25-20(31)17-9-18(33-2)24-21(23-17)34-3/h6,8-9,13-14H,4-5,7,10-12H2,1-3H3,(H2,25,26,27,31)/t13-,14-/m0/s1
InChIKeyIBEHUVGVJOJWGJ-KBPBESRZSA-N
XLogP1.54
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide;methane
CID 91970558
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]quinoxaline-2-carboxamide
CID 59508301
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]-4-ethylpyridine-2-carboxamide
CID 66739299
N-[5-[(8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-ethylbenzamide
CID 122626099
4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide
CID 145493450
N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 59508363
N-[6,6-dimethyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-azabicyclo[4.2.1]nona-2,4-diene-5-carboxamide
CID 145493456
(3S,8aR)-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 125138453
[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 124840112
[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 175736663
N-[5-[(3S)-3-(cyclohexylmethyl)-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]pyridine-2-carboxamide
CID 145493466
N-[5-[(8aR)-3-butan-2-yl-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]pyridine-2-carboxamide
CID 145493475

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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide (CID 122626100) is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide is COc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C=C3)nc(OC)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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide?
The InChIKey is IBEHUVGVJOJWGJ-KBPBESRZSA-N. The full InChI is InChI=1S/C22H28N8O4/c1-13-10-28-7-4-5-14(28)11-30(13)22(32)29-8-6-16-15(12-29)19(27-26-16)25-20(31)17-9-18(33-2)24-21(23-17)34-3/h6,8-9,13-14H,4-5,7,10-12H2,1-3H3,(H2,25,26,27,31)/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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide?
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide is sourced from PubChem (CID 122626100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).