5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid

C20H19ClN4O4 — CID 155131203

IUPAC5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(Cl)nc3n2)cc1C(=O)O
InChIInChI=1S/C20H19ClN4O4/c1-11-10-29-8-7-25(11)18-13-4-5-15(22-17(13)23-20(21)24-18)12-3-6-16(28-2)14(9-12)19(26)27/h3-6,9,11H,7-8,10H2,1-2H3,(H,26,27)/t11-/m0/s1
InChIKeyUHAKNRFMVVKVHF-NSHDSACASA-N
MW414.85 g/mol
LogP3.28
Rot. Bonds4

About 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid

5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid (PubChem CID 155131203) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid
PubChem CID155131203
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(Cl)nc3n2)cc1C(=O)O
InChIInChI=1S/C20H19ClN4O4/c1-11-10-29-8-7-25(11)18-13-4-5-15(22-17(13)23-20(21)24-18)12-3-6-16(28-2)14(9-12)19(26)27/h3-6,9,11H,7-8,10H2,1-2H3,(H,26,27)/t11-/m0/s1
InChIKeyUHAKNRFMVVKVHF-NSHDSACASA-N
XLogP3.28
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-methyl-5-[2-[(3S)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide;2-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 158779468
2-methoxy-5-[4-(3-methylmorpholin-4-yl)-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 66674135
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-methoxy-N-methylbenzamide
CID 57441947
2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 59703434
[5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)phenyl]methanol
CID 144519551
(3S)-4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703467
4-[7-[3-(chloromethyl)-4-methoxyphenyl]-2-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 66673591
[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid
CID 75044641
7-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]quinolin-2-amine
CID 155131200
2-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]-2-hydroxy-1,3-dioxepine-4,7-dione
CID 140545209
3-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-cyclopropylbenzamide
CID 155131278
[2-methoxy-5-[2-(methylamino)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 24999109

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid (CID 155131203) is 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(Cl)nc3n2)cc1C(=O)O.
What is the InChIKey of 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid?
The InChIKey is UHAKNRFMVVKVHF-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-11-10-29-8-7-25(11)18-13-4-5-15(22-17(13)23-20(21)24-18)12-3-6-16(28-2)14(9-12)19(26)27/h3-6,9,11H,7-8,10H2,1-2H3,(H,26,27)/t11-/m0/s1.
What are the key properties of 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid?
5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid has a molecular weight of 414.85 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 155131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).