[(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone

C17H19ClN6O — CID 167857495

IUPAC[(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone
SMILESCc1c(Cl)ncnc1N1C[C@@H]2CCCN(C(=O)c3cncnc3)[C@@H]2C1
InChIInChI=1S/C17H19ClN6O/c1-11-15(18)21-10-22-16(11)23-7-12-3-2-4-24(14(12)8-23)17(25)13-5-19-9-20-6-13/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14+/m0/s1
InChIKeySWRXOJMJRIJDDI-GXTWGEPZSA-N
MW358.83 g/mol
LogP1.97
Rot. Bonds2

About [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone

[(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 167857495) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID167857495
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name[(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone
SMILESCc1c(Cl)ncnc1N1C[C@@H]2CCCN(C(=O)c3cncnc3)[C@@H]2C1
InChIInChI=1S/C17H19ClN6O/c1-11-15(18)21-10-22-16(11)23-7-12-3-2-4-24(14(12)8-23)17(25)13-5-19-9-20-6-13/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14+/m0/s1
InChIKeySWRXOJMJRIJDDI-GXTWGEPZSA-N
XLogP1.97
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone with MolForge

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Related Compounds

2-(6-chloro-5-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561001
4-chloro-6-(3-methoxypiperidin-1-yl)-5-methylpyrimidine
CID 102963245
4-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)-5-methylpyrimidine
CID 103536649
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
1-(6-chloro-5-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 63736298
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 104629891
(3-bromopiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922724
(2-cyclohexylpyrrolidin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 61050917
4-chloro-5-methyl-6-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103500926
1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide
CID 102921862
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
(6-amino-5-chloro-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62160898

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone (CID 167857495) is [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone is Cc1c(Cl)ncnc1N1C[C@@H]2CCCN(C(=O)c3cncnc3)[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is SWRXOJMJRIJDDI-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-11-15(18)21-10-22-16(11)23-7-12-3-2-4-24(14(12)8-23)17(25)13-5-19-9-20-6-13/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14+/m0/s1.
What are the key properties of [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone?
[(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 358.83 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-6-(6-chloro-5-methylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 167857495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).