(2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C22H24ClN5O6 — CID 175229405

IUPAC(2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@H]4C[C@@H](CO)N(C(=O)O)C4)nc3n(C)c2=O)c1
InChIInChI=1S/C22H24ClN5O6/c1-27-19-11(4-16(20(27)30)15-6-14(33-2)7-17(34-3)18(15)23)8-24-21(26-19)25-12-5-13(10-29)28(9-12)22(31)32/h4,6-8,12-13,29H,5,9-10H2,1-3H3,(H,31,32)(H,24,25,26)/t12-,13-/m0/s1
InChIKeySMWDLMKHOWYYFW-STQMWFEESA-N
MW489.92 g/mol
LogP2.19
Rot. Bonds6

About (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 175229405) has the molecular formula C22H24ClN5O6 and a molecular weight of 489.92 g/mol. Its IUPAC name is (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID175229405
Molecular FormulaC22H24ClN5O6
Molecular Weight489.92 g/mol
Exact Mass489.14
IUPAC Name(2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@H]4C[C@@H](CO)N(C(=O)O)C4)nc3n(C)c2=O)c1
InChIInChI=1S/C22H24ClN5O6/c1-27-19-11(4-16(20(27)30)15-6-14(33-2)7-17(34-3)18(15)23)8-24-21(26-19)25-12-5-13(10-29)28(9-12)22(31)32/h4,6-8,12-13,29H,5,9-10H2,1-3H3,(H,31,32)(H,24,25,26)/t12-,13-/m0/s1
InChIKeySMWDLMKHOWYYFW-STQMWFEESA-N
XLogP2.19
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 138731772
6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 137491286
N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118295920
N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118296033
N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118295900
6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295972
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 118885956
N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-methylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
CID 86292907
N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118295932
[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]azanium chloride
CID 159365382
1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
CID 146532669
tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123991470

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 175229405) is (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@H]4C[C@@H](CO)N(C(=O)O)C4)nc3n(C)c2=O)c1.
What is the InChIKey of (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is SMWDLMKHOWYYFW-STQMWFEESA-N. The full InChI is InChI=1S/C22H24ClN5O6/c1-27-19-11(4-16(20(27)30)15-6-14(33-2)7-17(34-3)18(15)23)8-24-21(26-19)25-12-5-13(10-29)28(9-12)22(31)32/h4,6-8,12-13,29H,5,9-10H2,1-3H3,(H,31,32)(H,24,25,26)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 489.92 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175229405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).