3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid

C24H27N5O4 — CID 76539908

IUPAC3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCC1COCCN1c1nc(N2CCOCC2C)c2ccc(-c3cccc(C(=O)O)c3)nc2n1
InChIInChI=1S/C24H27N5O4/c1-15-13-32-10-8-28(15)22-19-6-7-20(17-4-3-5-18(12-17)23(30)31)25-21(19)26-24(27-22)29-9-11-33-14-16(29)2/h3-7,12,15-16H,8-11,13-14H2,1-2H3,(H,30,31)
InChIKeyNGXAJVNTIQZDCB-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.84
Rot. Bonds4

About 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid

3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 76539908) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID76539908
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCC1COCCN1c1nc(N2CCOCC2C)c2ccc(-c3cccc(C(=O)O)c3)nc2n1
InChIInChI=1S/C24H27N5O4/c1-15-13-32-10-8-28(15)22-19-6-7-20(17-4-3-5-18(12-17)23(30)31)25-21(19)26-24(27-22)29-9-11-33-14-16(29)2/h3-7,12,15-16H,8-11,13-14H2,1-2H3,(H,30,31)
InChIKeyNGXAJVNTIQZDCB-UHFFFAOYSA-N
XLogP2.84
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (CID 76539908) is 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is CC1COCCN1c1nc(N2CCOCC2C)c2ccc(-c3cccc(C(=O)O)c3)nc2n1.
What is the InChIKey of 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is NGXAJVNTIQZDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15-13-32-10-8-28(15)22-19-6-7-20(17-4-3-5-18(12-17)23(30)31)25-21(19)26-24(27-22)29-9-11-33-14-16(29)2/h3-7,12,15-16H,8-11,13-14H2,1-2H3,(H,30,31).
What are the key properties of 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 76539908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).