(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C17H21N5OS — CID 97460870

IUPAC(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1cnc(N2CC[C@@H]3[C@H]2CCC(=O)N3Cc2csc(C)n2)nc1
InChIInChI=1S/C17H21N5OS/c1-11-7-18-17(19-8-11)21-6-5-15-14(21)3-4-16(23)22(15)9-13-10-24-12(2)20-13/h7-8,10,14-15H,3-6,9H2,1-2H3/t14-,15-/m1/s1
InChIKeyTZUPRRTYBUSNQS-HUUCEWRRSA-N
MW343.46 g/mol
LogP2.32
Rot. Bonds3

About (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97460870) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97460870
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1cnc(N2CC[C@@H]3[C@H]2CCC(=O)N3Cc2csc(C)n2)nc1
InChIInChI=1S/C17H21N5OS/c1-11-7-18-17(19-8-11)21-6-5-15-14(21)3-4-16(23)22(15)9-13-10-24-12(2)20-13/h7-8,10,14-15H,3-6,9H2,1-2H3/t14-,15-/m1/s1
InChIKeyTZUPRRTYBUSNQS-HUUCEWRRSA-N
XLogP2.32
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

1-(5-fluoropyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 134689555
(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830891
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379320
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
CID 125262393
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460876
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379312
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124912770
(3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 125250829
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825243
(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124817753
(3aR,6aS)-1-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458755
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806845

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97460870) is (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1cnc(N2CC[C@@H]3[C@H]2CCC(=O)N3Cc2csc(C)n2)nc1.
What is the InChIKey of (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is TZUPRRTYBUSNQS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-11-7-18-17(19-8-11)21-6-5-15-14(21)3-4-16(23)22(15)9-13-10-24-12(2)20-13/h7-8,10,14-15H,3-6,9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 343.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97460870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).