[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid

C29H35N5O8 — CID 75044641

IUPAC[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid
SMILESCOc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N5O4.C4H4O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2;5-3(6)1-2-4(7)8/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXVEFUQSJWHPIAS-UHFFFAOYSA-N
MW581.63 g/mol
LogP2.35
Rot. Bonds7

About [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid

[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid (PubChem CID 75044641) has the molecular formula C29H35N5O8 and a molecular weight of 581.63 g/mol. Its IUPAC name is [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid.

Molecular Properties

Compound Name[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid
PubChem CID75044641
Molecular FormulaC29H35N5O8
Molecular Weight581.63 g/mol
Exact Mass581.25
IUPAC Name[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid
SMILESCOc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N5O4.C4H4O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2;5-3(6)1-2-4(7)8/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXVEFUQSJWHPIAS-UHFFFAOYSA-N
XLogP2.35
TPSA167.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid?
The IUPAC name of [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid (CID 75044641) is [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid.
What is the SMILES notation for [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid?
The canonical SMILES for [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid is COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO.O=C(O)C=CC(=O)O.
What is the InChIKey of [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid?
The InChIKey is XVEFUQSJWHPIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4.C4H4O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2;5-3(6)1-2-4(7)8/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid?
[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid has a molecular weight of 581.63 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid is sourced from PubChem (CID 75044641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).