N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide

C28H35FN6O3 — CID 57441986

IUPACN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C28H35FN6O3/c1-17(2)27(36)30-14-21-13-20(5-7-23(21)29)24-8-6-22-25(31-24)32-28(35-10-12-38-16-19(35)4)33-26(22)34-9-11-37-15-18(34)3/h5-8,13,17-19H,9-12,14-16H2,1-4H3,(H,30,36)/t18-,19-/m0/s1
InChIKeyKYHWEFVVYRGBGA-OALUTQOASA-N
MW522.63 g/mol
LogP3.55
Rot. Bonds6

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

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 57441986) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
PubChem CID57441986
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F
InChIInChI=1S/C28H35FN6O3/c1-17(2)27(36)30-14-21-13-20(5-7-23(21)29)24-8-6-22-25(31-24)32-28(35-10-12-38-16-19(35)4)33-26(22)34-9-11-37-15-18(34)3/h5-8,13,17-19H,9-12,14-16H2,1-4H3,(H,30,36)/t18-,19-/m0/s1
InChIKeyKYHWEFVVYRGBGA-OALUTQOASA-N
XLogP3.55
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (CID 57441986) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F.
What is the InChIKey of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is KYHWEFVVYRGBGA-OALUTQOASA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-17(2)27(36)30-14-21-13-20(5-7-23(21)29)24-8-6-22-25(31-24)32-28(35-10-12-38-16-19(35)4)33-26(22)34-9-11-37-15-18(34)3/h5-8,13,17-19H,9-12,14-16H2,1-4H3,(H,30,36)/t18-,19-/m0/s1.
What are the key properties of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 522.63 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 57441986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).