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

C29H31N5O8 — CID 140545209

IUPAC2-[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
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C1(O)OC(=O)C=CC(=O)O1
InChIInChI=1S/C29H31N5O8/c1-17-15-39-12-10-33(17)27-20-5-6-22(30-26(20)31-28(32-27)34-11-13-40-16-18(34)2)19-4-7-23(38-3)21(14-19)29(37)41-24(35)8-9-25(36)42-29/h4-9,14,17-18,37H,10-13,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyDDNCIFKEZSXBFL-ROUUACIJSA-N
MW577.59 g/mol
LogP1.91
Rot. Bonds5

About 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

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 (PubChem CID 140545209) has the molecular formula C29H31N5O8 and a molecular weight of 577.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID140545209
Molecular FormulaC29H31N5O8
Molecular Weight577.59 g/mol
Exact Mass577.22
IUPAC Name2-[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
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C1(O)OC(=O)C=CC(=O)O1
InChIInChI=1S/C29H31N5O8/c1-17-15-39-12-10-33(17)27-20-5-6-22(30-26(20)31-28(32-27)34-11-13-40-16-18(34)2)19-4-7-23(38-3)21(14-19)29(37)41-24(35)8-9-25(36)42-29/h4-9,14,17-18,37H,10-13,15-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyDDNCIFKEZSXBFL-ROUUACIJSA-N
XLogP1.91
TPSA145.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

(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
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-(3-methylmorpholin-4-yl)-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 66674135
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25000369
5-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzoic acid
CID 155131203
[2-methoxy-5-[2-[(3R)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 146626004
2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 59703434
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 24999738
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 76539908
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25002020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C1(O)OC(=O)C=CC(=O)O1.
What is the InChIKey of 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?
The InChIKey is DDNCIFKEZSXBFL-ROUUACIJSA-N. The full InChI is InChI=1S/C29H31N5O8/c1-17-15-39-12-10-33(17)27-20-5-6-22(30-26(20)31-28(32-27)34-11-13-40-16-18(34)2)19-4-7-23(38-3)21(14-19)29(37)41-24(35)8-9-25(36)42-29/h4-9,14,17-18,37H,10-13,15-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.59 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140545209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).