2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide

C24H22ClN5O2 — CID 130204505

IUPAC2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
SMILESN#Cc1cc(-c2ccnc(NC3CCOCC3)n2)ccc1NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C24H22ClN5O2/c25-20-4-2-1-3-16(20)14-23(31)29-21-6-5-17(13-18(21)15-26)22-7-10-27-24(30-22)28-19-8-11-32-12-9-19/h1-7,10,13,19H,8-9,11-12,14H2,(H,29,31)(H,27,28,30)
InChIKeyZRIODBKWMAUSMW-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.44
Rot. Bonds6

About 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide

2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide (PubChem CID 130204505) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
PubChem CID130204505
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
SMILESN#Cc1cc(-c2ccnc(NC3CCOCC3)n2)ccc1NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C24H22ClN5O2/c25-20-4-2-1-3-16(20)14-23(31)29-21-6-5-17(13-18(21)15-26)22-7-10-27-24(30-22)28-19-8-11-32-12-9-19/h1-7,10,13,19H,8-9,11-12,14H2,(H,29,31)(H,27,28,30)
InChIKeyZRIODBKWMAUSMW-UHFFFAOYSA-N
XLogP4.44
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-N-[2-cyano-4-[2-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
CID 130204632
4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216698
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 166300470
4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216858
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol
CID 130204090
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 88898270
N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 66571679
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 67114837

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide (CID 130204505) is 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide is N#Cc1cc(-c2ccnc(NC3CCOCC3)n2)ccc1NC(=O)Cc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is ZRIODBKWMAUSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-20-4-2-1-3-16(20)14-23(31)29-21-6-5-17(13-18(21)15-26)22-7-10-27-24(30-22)28-19-8-11-32-12-9-19/h1-7,10,13,19H,8-9,11-12,14H2,(H,29,31)(H,27,28,30).
What are the key properties of 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide?
2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 447.93 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 130204505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).