[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone

C13H18N4O — CID 74247642

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C13H18N4O/c1-9-15-5-11(6-16-9)13(18)17-7-10-3-2-4-14-12(10)8-17/h5-6,10,12,14H,2-4,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyRCNLVFDBEXIBAA-CMPLNLGQSA-N
MW246.31 g/mol
LogP0.61
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone (PubChem CID 74247642) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone
PubChem CID74247642
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C13H18N4O/c1-9-15-5-11(6-16-9)13(18)17-7-10-3-2-4-14-12(10)8-17/h5-6,10,12,14H,2-4,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyRCNLVFDBEXIBAA-CMPLNLGQSA-N
XLogP0.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone with MolForge

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Related Compounds

4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488202
4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488300
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 45488304
4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488379
4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488434
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488495
4-(cyclopentylamino)-N-(2-methylpropyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488506
4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488715
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 45489239
5-Pyrimidinecarboxamide, 2-amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-
CID 3042986
1-(Cyclohexylmethyl)-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 56885799
2-Ethyl-5-{[3-(1-piperidinyl)-1-azetidinyl]carbonyl}pyrimidine
CID 72857165

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone (CID 74247642) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone?
The InChIKey is RCNLVFDBEXIBAA-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-15-5-11(6-16-9)13(18)17-7-10-3-2-4-14-12(10)8-17/h5-6,10,12,14H,2-4,7-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone has a molecular weight of 246.31 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 74247642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).