1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C27H30ClN5O — CID 86712297

IUPAC1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2Cl)CC1
InChIInChI=1S/C27H30ClN5O/c28-23-17-31-26(32-21-8-5-18(6-9-21)19-11-15-30-16-12-19)33-24(23)10-7-20-3-1-2-4-22(20)27(13-14-27)25(29)34/h1-6,8-9,17,19,30H,7,10-16H2,(H2,29,34)(H,31,32,33)
InChIKeyVTSUXBCLYFIJIZ-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.64
Rot. Bonds8

About 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 86712297) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID86712297
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2Cl)CC1
InChIInChI=1S/C27H30ClN5O/c28-23-17-31-26(32-21-8-5-18(6-9-21)19-11-15-30-16-12-19)33-24(23)10-7-20-3-1-2-4-22(20)27(13-14-27)25(29)34/h1-6,8-9,17,19,30H,7,10-16H2,(H2,29,34)(H,31,32,33)
InChIKeyVTSUXBCLYFIJIZ-UHFFFAOYSA-N
XLogP4.64
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,6-Dichlorophenyl)-8-ethenyl-2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 71724470
6-(2,6-Dichlorophenyl)-8-methyl-2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrido[4,3-d]pyrimidin-5-one
CID 71724880
4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
Cyclohexanecarboxylic acid [3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-amide
CID 10292737
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
CID 16678106
2-[4-(3-Aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946691
2-(2-(2-(2-((1,2,3,4-Tetrahydroisoquinolin-6-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60149002
2-(2-(2-(2-((2-Ethyl-4-(piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162246
2-(2-(2-(2-((4-(Piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164480
2-(2-(2-(2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164481
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 86712297) is 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is VTSUXBCLYFIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c28-23-17-31-26(32-21-8-5-18(6-9-21)19-11-15-30-16-12-19)33-24(23)10-7-20-3-1-2-4-22(20)27(13-14-27)25(29)34/h1-6,8-9,17,19,30H,7,10-16H2,(H2,29,34)(H,31,32,33).
What are the key properties of 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-(4-piperidin-4-ylanilino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86712297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).