4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C16H17ClFN5O — CID 137291706

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCC3NCCCC32)c1Cl
InChIInChI=1S/C16H17ClFN5O/c17-13-15(23-7-4-10-11(23)2-1-5-19-10)21-14(22-16(13)24)9-3-6-20-12(18)8-9/h3,6,8,10-11,19H,1-2,4-5,7H2,(H,21,22,24)
InChIKeyCONRYBDQCPWMCD-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.96
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291706) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291706
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCC3NCCCC32)c1Cl
InChIInChI=1S/C16H17ClFN5O/c17-13-15(23-7-4-10-11(23)2-1-5-19-10)21-14(22-16(13)24)9-3-6-20-12(18)8-9/h3,6,8,10-11,19H,1-2,4-5,7H2,(H,21,22,24)
InChIKeyCONRYBDQCPWMCD-UHFFFAOYSA-N
XLogP1.96
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 142309309
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 146484104
5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291705
(2R)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 137291412
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291595
4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291591
4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291490
bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 158854766
5-chloro-2-(2-fluoro-4-pyridinyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137291629
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 146484081
(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 137291413
5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291482

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291706) is 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCC3NCCCC32)c1Cl.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is CONRYBDQCPWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c17-13-15(23-7-4-10-11(23)2-1-5-19-10)21-14(22-16(13)24)9-3-6-20-12(18)8-9/h3,6,8,10-11,19H,1-2,4-5,7H2,(H,21,22,24).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 349.80 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).