5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid

C24H26FN5O4 — CID 57441861

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(C(=O)O)c3)nc2n1
InChIInChI=1S/C24H26FN5O4/c1-14-12-33-9-7-29(14)22-17-4-6-20(16-3-5-19(25)18(11-16)23(31)32)26-21(17)27-24(28-22)30-8-10-34-13-15(30)2/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,31,32)/t14-,15-/m0/s1
InChIKeyUZXSEOHHYLUPHM-GJZGRUSLSA-N
MW467.50 g/mol
LogP2.98
Rot. Bonds4

About 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid (PubChem CID 57441861) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid
PubChem CID57441861
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(C(=O)O)c3)nc2n1
InChIInChI=1S/C24H26FN5O4/c1-14-12-33-9-7-29(14)22-17-4-6-20(16-3-5-19(25)18(11-16)23(31)32)26-21(17)27-24(28-22)30-8-10-34-13-15(30)2/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,31,32)/t14-,15-/m0/s1
InChIKeyUZXSEOHHYLUPHM-GJZGRUSLSA-N
XLogP2.98
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid (CID 57441861) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(C(=O)O)c3)nc2n1.
What is the InChIKey of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid?
The InChIKey is UZXSEOHHYLUPHM-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-14-12-33-9-7-29(14)22-17-4-6-20(16-3-5-19(25)18(11-16)23(31)32)26-21(17)27-24(28-22)30-8-10-34-13-15(30)2/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,31,32)/t14-,15-/m0/s1.
What are the key properties of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid has a molecular weight of 467.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 57441861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).