(2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide

C25H28N4O — CID 98133618

IUPAC(2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
SMILESC[C@H](C(=O)NCC1CCC(c2ncncc2-c2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C25H28N4O/c1-18(20-5-3-2-4-6-20)25(30)28-15-19-7-9-22(10-8-19)24-23(16-27-17-29-24)21-11-13-26-14-12-21/h2-6,11-14,16-19,22H,7-10,15H2,1H3,(H,28,30)/t18-,19?,22?/m0/s1
InChIKeyCCWQLVISIOYEQX-PGFLUOATSA-N
MW400.53 g/mol
LogP4.73
Rot. Bonds6

About (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide

(2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide (PubChem CID 98133618) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
PubChem CID98133618
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
SMILESC[C@H](C(=O)NCC1CCC(c2ncncc2-c2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C25H28N4O/c1-18(20-5-3-2-4-6-20)25(30)28-15-19-7-9-22(10-8-19)24-23(16-27-17-29-24)21-11-13-26-14-12-21/h2-6,11-14,16-19,22H,7-10,15H2,1H3,(H,28,30)/t18-,19?,22?/m0/s1
InChIKeyCCWQLVISIOYEQX-PGFLUOATSA-N
XLogP4.73
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]-2-phenylpropanamide
CID 106123788
(2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
CID 98132255
N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide
CID 110238871
(2S)-N-[[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2-phenylpropanamide
CID 98134669
3-methoxy-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
CID 98133554
2-methoxy-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]acetamide
CID 98133547
N-[[4-(2-propan-2-yl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]cyclopentanecarboxamide
CID 98133681
N-[[4-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]cyclohexyl]methyl]cyclopropanecarboxamide
CID 98133623
5-oxo-N-[[4-(2-propan-2-yl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
CID 110235419
2-[(1R)-cyclopent-2-en-1-yl]-N-[[4-(2-propan-2-yl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]acetamide
CID 98133702
(2R)-2-phenyl-N-[(5S)-2-pyridin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
CID 92582688
(2S)-2-phenyl-N-[(5R)-2-pyridin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
CID 92582687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide (CID 98133618) is (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide is C[C@H](C(=O)NCC1CCC(c2ncncc2-c2ccncc2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
The InChIKey is CCWQLVISIOYEQX-PGFLUOATSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18(20-5-3-2-4-6-20)25(30)28-15-19-7-9-22(10-8-19)24-23(16-27-17-29-24)21-11-13-26-14-12-21/h2-6,11-14,16-19,22H,7-10,15H2,1H3,(H,28,30)/t18-,19?,22?/m0/s1.
What are the key properties of (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
(2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide has a molecular weight of 400.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-N-[[4-(5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 98133618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).