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

C25H29N5O6 — CID 155131273

IUPAC3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESC[C@H]1COCCN1c1nc(N2CCOC(CO)(CO)C2)nc2nc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C25H29N5O6/c1-16-12-35-9-8-30(16)22-19-5-6-20(17-3-2-4-18(11-17)23(33)34)26-21(19)27-24(28-22)29-7-10-36-25(13-29,14-31)15-32/h2-6,11,16,31-32H,7-10,12-15H2,1H3,(H,33,34)/t16-/m0/s1
InChIKeyUUPJWWQRWZYWTC-INIZCTEOSA-N
MW495.54 g/mol
LogP1.18
Rot. Bonds6

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

3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 155131273) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID155131273
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESC[C@H]1COCCN1c1nc(N2CCOC(CO)(CO)C2)nc2nc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C25H29N5O6/c1-16-12-35-9-8-30(16)22-19-5-6-20(17-3-2-4-18(11-17)23(33)34)26-21(19)27-24(28-22)29-7-10-36-25(13-29,14-31)15-32/h2-6,11,16,31-32H,7-10,12-15H2,1H3,(H,33,34)/t16-/m0/s1
InChIKeyUUPJWWQRWZYWTC-INIZCTEOSA-N
XLogP1.18
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (CID 155131273) is 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is C[C@H]1COCCN1c1nc(N2CCOC(CO)(CO)C2)nc2nc(-c3cccc(C(=O)O)c3)ccc12.
What is the InChIKey of 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is UUPJWWQRWZYWTC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-16-12-35-9-8-30(16)22-19-5-6-20(17-3-2-4-18(11-17)23(33)34)26-21(19)27-24(28-22)29-7-10-36-25(13-29,14-31)15-32/h2-6,11,16,31-32H,7-10,12-15H2,1H3,(H,33,34)/t16-/m0/s1.
What are the key properties of 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 495.54 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-bis(hydroxymethyl)morpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 155131273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).