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

C25H28F2N6O4 — CID 25262793

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC(F)F)c(C(N)=O)c3)nc2n1
InChIInChI=1S/C25H28F2N6O4/c1-14-12-35-9-7-32(14)23-17-4-5-19(16-3-6-20(37-24(26)27)18(11-16)21(28)34)29-22(17)30-25(31-23)33-8-10-36-13-15(33)2/h3-6,11,14-15,24H,7-10,12-13H2,1-2H3,(H2,28,34)/t14-,15-/m0/s1
InChIKeyMAKSGVGZIUMEQH-GJZGRUSLSA-N
MW514.53 g/mol
LogP2.84
Rot. Bonds6

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

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide (PubChem CID 25262793) has the molecular formula C25H28F2N6O4 and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide
PubChem CID25262793
Molecular FormulaC25H28F2N6O4
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC(F)F)c(C(N)=O)c3)nc2n1
InChIInChI=1S/C25H28F2N6O4/c1-14-12-35-9-7-32(14)23-17-4-5-19(16-3-6-20(37-24(26)27)18(11-16)21(28)34)29-22(17)30-25(31-23)33-8-10-36-13-15(33)2/h3-6,11,14-15,24H,7-10,12-13H2,1-2H3,(H2,28,34)/t14-,15-/m0/s1
InChIKeyMAKSGVGZIUMEQH-GJZGRUSLSA-N
XLogP2.84
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(difluoromethoxy)benzamide?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide (CID 25262793) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC(F)F)c(C(N)=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-(difluoromethoxy)benzamide?
The InChIKey is MAKSGVGZIUMEQH-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H28F2N6O4/c1-14-12-35-9-7-32(14)23-17-4-5-19(16-3-6-20(37-24(26)27)18(11-16)21(28)34)29-22(17)30-25(31-23)33-8-10-36-13-15(33)2/h3-6,11,14-15,24H,7-10,12-13H2,1-2H3,(H2,28,34)/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-(difluoromethoxy)benzamide?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-(difluoromethoxy)benzamide has a molecular weight of 514.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(difluoromethoxy)benzamide is sourced from PubChem (CID 25262793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).