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

C23H25ClN6O3 — CID 163250180

IUPAC3-(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
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccnc(NC[C@H]3CCCO3)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C23H25ClN6O3/c1-32-21-14(24)5-2-6-17(21)29-20-18-15(7-9-25-22(18)31)28-19(20)16-8-10-26-23(30-16)27-12-13-4-3-11-33-13/h2,5-6,8,10,13,28-29H,3-4,7,9,11-12H2,1H3,(H,25,31)(H,26,27,30)/t13-/m1/s1
InChIKeyCAOVURXQYIVXDF-CYBMUJFWSA-N
MW468.95 g/mol
LogP3.75
Rot. Bonds7

About 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

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 (PubChem CID 163250180) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID163250180
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name3-(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
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccnc(NC[C@H]3CCCO3)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C23H25ClN6O3/c1-32-21-14(24)5-2-6-17(21)29-20-18-15(7-9-25-22(18)31)28-19(20)16-8-10-26-23(30-16)27-12-13-4-3-11-33-13/h2,5-6,8,10,13,28-29H,3-4,7,9,11-12H2,1H3,(H,25,31)(H,26,27,30)/t13-/m1/s1
InChIKeyCAOVURXQYIVXDF-CYBMUJFWSA-N
XLogP3.75
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide
CID 171398846
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
2-(2-amino-4-pyridinyl)-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 169006070
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
2-[2-amino-3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279874
3-(3-chloro-2-methoxyanilino)-2-[6-(methoxymethyl)-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250006
3-(3-chloro-2-methoxyanilino)-2-(3-methyl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;ethane
CID 163224470
3-[(1-methylindazol-4-yl)amino]-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280105
N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 171398942
2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 170384089
4-N-(2,3-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(Cl)cccc1Nc1c(-c2ccnc(NC[C@H]3CCCO3)n2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 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?
The InChIKey is CAOVURXQYIVXDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-32-21-14(24)5-2-6-17(21)29-20-18-15(7-9-25-22(18)31)28-19(20)16-8-10-26-23(30-16)27-12-13-4-3-11-33-13/h2,5-6,8,10,13,28-29H,3-4,7,9,11-12H2,1H3,(H,25,31)(H,26,27,30)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.95 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163250180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).