[(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone

C19H25N5O — CID 166287209

IUPAC[(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)c1cc(N2CCC[C@H]3CN(C(=O)c4ccc[nH]4)C[C@H]32)ncn1
InChIInChI=1S/C19H25N5O/c1-13(2)16-9-18(22-12-21-16)24-8-4-5-14-10-23(11-17(14)24)19(25)15-6-3-7-20-15/h3,6-7,9,12-14,17,20H,4-5,8,10-11H2,1-2H3/t14-,17+/m0/s1
InChIKeyIUZBWVWGAONYHJ-WMLDXEAASA-N
MW339.44 g/mol
LogP2.67
Rot. Bonds3

About [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone

[(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 166287209) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID166287209
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name[(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)c1cc(N2CCC[C@H]3CN(C(=O)c4ccc[nH]4)C[C@H]32)ncn1
InChIInChI=1S/C19H25N5O/c1-13(2)16-9-18(22-12-21-16)24-8-4-5-14-10-23(11-17(14)24)19(25)15-6-3-7-20-15/h3,6-7,9,12-14,17,20H,4-5,8,10-11H2,1-2H3/t14-,17+/m0/s1
InChIKeyIUZBWVWGAONYHJ-WMLDXEAASA-N
XLogP2.67
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059787
3-[2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one
CID 126931975
methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 55031092
[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
CID 133136869
3-[1-(6-propan-2-ylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62216303
N-cyclopentyl-2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 126931972
[2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-quinoxalin-2-ylmethanone
CID 126931957
1-methyl-3-[2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridin-2-one
CID 126931947
2-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 106742662
4-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114422399
[(2R,3aS,7aR)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 133136414
[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97460075

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone (CID 166287209) is [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone is CC(C)c1cc(N2CCC[C@H]3CN(C(=O)c4ccc[nH]4)C[C@H]32)ncn1.
What is the InChIKey of [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is IUZBWVWGAONYHJ-WMLDXEAASA-N. The full InChI is InChI=1S/C19H25N5O/c1-13(2)16-9-18(22-12-21-16)24-8-4-5-14-10-23(11-17(14)24)19(25)15-6-3-7-20-15/h3,6-7,9,12-14,17,20H,4-5,8,10-11H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone?
[(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 339.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1-(6-propan-2-ylpyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 166287209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).