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

C20H21N5O5 — CID 155631480

IUPAC3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESNc1nc(N2CCOC(CO)(CO)C2)nc2nc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C20H21N5O5/c21-16-14-4-5-15(12-2-1-3-13(8-12)18(28)29)22-17(14)24-19(23-16)25-6-7-30-20(9-25,10-26)11-27/h1-5,8,26-27H,6-7,9-11H2,(H,28,29)(H2,21,22,23,24)
InChIKeyCTHVTLBXXFXCCG-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.53
Rot. Bonds5

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

3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 155631480) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID155631480
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESNc1nc(N2CCOC(CO)(CO)C2)nc2nc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C20H21N5O5/c21-16-14-4-5-15(12-2-1-3-13(8-12)18(28)29)22-17(14)24-19(23-16)25-6-7-30-20(9-25,10-26)11-27/h1-5,8,26-27H,6-7,9-11H2,(H,28,29)(H2,21,22,23,24)
InChIKeyCTHVTLBXXFXCCG-UHFFFAOYSA-N
XLogP0.53
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-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-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid (CID 155631480) is 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is Nc1nc(N2CCOC(CO)(CO)C2)nc2nc(-c3cccc(C(=O)O)c3)ccc12.
What is the InChIKey of 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is CTHVTLBXXFXCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c21-16-14-4-5-15(12-2-1-3-13(8-12)18(28)29)22-17(14)24-19(23-16)25-6-7-30-20(9-25,10-26)11-27/h1-5,8,26-27H,6-7,9-11H2,(H,28,29)(H2,21,22,23,24).
What are the key properties of 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 411.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 155631480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).