1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C22H23ClN6O3 — CID 163249835

IUPAC1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nn1c(-c2ccnc(NC[C@@H]3CCO3)n2)cc2c1CCNC2=O
InChIInChI=1S/C22H23ClN6O3/c1-31-20-15(23)3-2-4-17(20)28-29-18-6-9-24-21(30)14(18)11-19(29)16-5-8-25-22(27-16)26-12-13-7-10-32-13/h2-5,8,11,13,28H,6-7,9-10,12H2,1H3,(H,24,30)(H,25,26,27)/t13-/m0/s1
InChIKeyCVHPBFLGGCFWCH-ZDUSSCGKSA-N
MW454.92 g/mol
LogP2.97
Rot. Bonds7

About 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 163249835) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID163249835
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nn1c(-c2ccnc(NC[C@@H]3CCO3)n2)cc2c1CCNC2=O
InChIInChI=1S/C22H23ClN6O3/c1-31-20-15(23)3-2-4-17(20)28-29-18-6-9-24-21(30)14(18)11-19(29)16-5-8-25-22(27-16)26-12-13-7-10-32-13/h2-5,8,11,13,28H,6-7,9-10,12H2,1H3,(H,24,30)(H,25,26,27)/t13-/m0/s1
InChIKeyCVHPBFLGGCFWCH-ZDUSSCGKSA-N
XLogP2.97
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

3-(3-chloro-2-methoxyanilino)-2-[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250180
1-(3-chloro-2-methoxyanilino)-2-[3-(pyrazin-2-ylmethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 175716859
1-(3-chloro-2-methoxyanilino)-2-[3-[(3-fluoro-2-pyridinyl)methoxy]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 175716816
1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 175716711
1-methyl-2-[2-(methylamino)pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 90135497
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109300827
4-N-(2,3-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886962
3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171399022
N-(2,3-dimethylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300782
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886964
3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250188
N-(oxolan-2-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46990297

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 163249835) is 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nn1c(-c2ccnc(NC[C@@H]3CCO3)n2)cc2c1CCNC2=O.
What is the InChIKey of 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is CVHPBFLGGCFWCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-31-20-15(23)3-2-4-17(20)28-29-18-6-9-24-21(30)14(18)11-19(29)16-5-8-25-22(27-16)26-12-13-7-10-32-13/h2-5,8,11,13,28H,6-7,9-10,12H2,1H3,(H,24,30)(H,25,26,27)/t13-/m0/s1.
What are the key properties of 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 454.92 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxyanilino)-2-[2-[[(2S)-oxetan-2-yl]methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163249835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).