2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide

C28H30FN5O3 — CID 159060665

IUPAC2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCCC2=O)nc(-c2ccc(Oc3ccc(F)cc3)c(CN3CCCCC3)c2)n1
InChIInChI=1S/C28H30FN5O3/c29-20-8-10-21(11-9-20)37-25-12-7-18(15-19(25)17-34-13-2-1-3-14-34)28-32-23(27(30)36)16-26(33-28)31-22-5-4-6-24(22)35/h7-12,15-16,22H,1-6,13-14,17H2,(H2,30,36)(H,31,32,33)/t22-/m0/s1
InChIKeyJYKQYLOJRLDDOY-QFIPXVFZSA-N
MW503.58 g/mol
LogP4.69
Rot. Bonds8

About 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide

2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide (PubChem CID 159060665) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
PubChem CID159060665
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCCC2=O)nc(-c2ccc(Oc3ccc(F)cc3)c(CN3CCCCC3)c2)n1
InChIInChI=1S/C28H30FN5O3/c29-20-8-10-21(11-9-20)37-25-12-7-18(15-19(25)17-34-13-2-1-3-14-34)28-32-23(27(30)36)16-26(33-28)31-22-5-4-6-24(22)35/h7-12,15-16,22H,1-6,13-14,17H2,(H2,30,36)(H,31,32,33)/t22-/m0/s1
InChIKeyJYKQYLOJRLDDOY-QFIPXVFZSA-N
XLogP4.69
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide (CID 159060665) is 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCCC2=O)nc(-c2ccc(Oc3ccc(F)cc3)c(CN3CCCCC3)c2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
The InChIKey is JYKQYLOJRLDDOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-20-8-10-21(11-9-20)37-25-12-7-18(15-19(25)17-34-13-2-1-3-14-34)28-32-23(27(30)36)16-26(33-28)31-22-5-4-6-24(22)35/h7-12,15-16,22H,1-6,13-14,17H2,(H2,30,36)(H,31,32,33)/t22-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 159060665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).