5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide

C27H33FN6O3 — CID 57441860

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide
SMILESCCCNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C27H33FN6O3/c1-4-9-29-26(35)21-14-19(5-7-22(21)28)23-8-6-20-24(30-23)31-27(34-11-13-37-16-18(34)3)32-25(20)33-10-12-36-15-17(33)2/h5-8,14,17-18H,4,9-13,15-16H2,1-3H3,(H,29,35)/t17-,18-/m0/s1
InChIKeyXUCISDZBYITILP-ROUUACIJSA-N
MW508.60 g/mol
LogP3.42
Rot. Bonds6

About 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide (PubChem CID 57441860) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide
PubChem CID57441860
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide
SMILESCCCNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C27H33FN6O3/c1-4-9-29-26(35)21-14-19(5-7-22(21)28)23-8-6-20-24(30-23)31-27(34-11-13-37-16-18(34)3)32-25(20)33-10-12-36-15-17(33)2/h5-8,14,17-18H,4,9-13,15-16H2,1-3H3,(H,29,35)/t17-,18-/m0/s1
InChIKeyXUCISDZBYITILP-ROUUACIJSA-N
XLogP3.42
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.42
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-fluoro-N-propylbenzamide?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide (CID 57441860) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide is CCCNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F.
What is the InChIKey of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide?
The InChIKey is XUCISDZBYITILP-ROUUACIJSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-4-9-29-26(35)21-14-19(5-7-22(21)28)23-8-6-20-24(30-23)31-27(34-11-13-37-16-18(34)3)32-25(20)33-10-12-36-15-17(33)2/h5-8,14,17-18H,4,9-13,15-16H2,1-3H3,(H,29,35)/t17-,18-/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-fluoro-N-propylbenzamide?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide has a molecular weight of 508.60 g/mol, XLogP of 3.42, 6 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-fluoro-N-propylbenzamide is sourced from PubChem (CID 57441860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).