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

C26H31FN6O3 — CID 57441863

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-4-28-25(34)20-13-18(5-7-21(20)27)22-8-6-19-23(29-22)30-26(33-10-12-36-15-17(33)3)31-24(19)32-9-11-35-14-16(32)2/h5-8,13,16-17H,4,9-12,14-15H2,1-3H3,(H,28,34)/t16-,17-/m0/s1
InChIKeyKRKMVZHZQBMDAR-IRXDYDNUSA-N
MW494.57 g/mol
LogP3.03
Rot. Bonds5

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

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide (PubChem CID 57441863) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide
PubChem CID57441863
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-4-28-25(34)20-13-18(5-7-21(20)27)22-8-6-19-23(29-22)30-26(33-10-12-36-15-17(33)3)31-24(19)32-9-11-35-14-16(32)2/h5-8,13,16-17H,4,9-12,14-15H2,1-3H3,(H,28,34)/t16-,17-/m0/s1
InChIKeyKRKMVZHZQBMDAR-IRXDYDNUSA-N
XLogP3.03
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.03
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]-N-ethyl-2-fluorobenzamide?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide (CID 57441863) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide is CCNC(=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]-N-ethyl-2-fluorobenzamide?
The InChIKey is KRKMVZHZQBMDAR-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-4-28-25(34)20-13-18(5-7-21(20)27)22-8-6-19-23(29-22)30-26(33-10-12-36-15-17(33)3)31-24(19)32-9-11-35-14-16(32)2/h5-8,13,16-17H,4,9-12,14-15H2,1-3H3,(H,28,34)/t16-,17-/m0/s1.
What are the key properties of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide has a molecular weight of 494.57 g/mol, XLogP of 3.03, 5 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]-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 57441863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).