(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C22H24ClN5O3 — CID 171399084

IUPAC(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCC[C@H]1CNC(=O)c2c1[nH]c(-c1ccnc(C)n1)c2Nc1cccc(Cl)c1OC
InChIInChI=1S/C22H24ClN5O3/c1-12-24-9-7-15(26-12)19-20(27-16-6-4-5-14(23)21(16)31-3)17-18(28-19)13(8-10-30-2)11-25-22(17)29/h4-7,9,13,27-28H,8,10-11H2,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyUUIOJZUUUXANPI-ZDUSSCGKSA-N
MW441.92 g/mol
LogP4.05
Rot. Bonds7

About (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 171399084) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID171399084
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCC[C@H]1CNC(=O)c2c1[nH]c(-c1ccnc(C)n1)c2Nc1cccc(Cl)c1OC
InChIInChI=1S/C22H24ClN5O3/c1-12-24-9-7-15(26-12)19-20(27-16-6-4-5-14(23)21(16)31-3)17-18(28-19)13(8-10-30-2)11-25-22(17)29/h4-7,9,13,27-28H,8,10-11H2,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyUUIOJZUUUXANPI-ZDUSSCGKSA-N
XLogP4.05
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398654
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
(7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163249825
(7S)-3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280222
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
3-(3-chloro-2-methoxyanilino)-1'-(2-fluoroethyl)-2-[2-(methylamino)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-4-one
CID 171398844
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
20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one
CID 163292476
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
(7R)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870279
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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 171399084) is (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCC[C@H]1CNC(=O)c2c1[nH]c(-c1ccnc(C)n1)c2Nc1cccc(Cl)c1OC.
What is the InChIKey of (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is UUIOJZUUUXANPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-12-24-9-7-15(26-12)19-20(27-16-6-4-5-14(23)21(16)31-3)17-18(28-19)13(8-10-30-2)11-25-22(17)29/h4-7,9,13,27-28H,8,10-11H2,1-3H3,(H,25,29)/t13-/m0/s1.
What are the key properties of (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 441.92 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 171399084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).