1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C24H26ClN5O — CID 86712303

IUPAC1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C24H26ClN5O/c1-15(26)16-6-9-18(10-7-16)29-23-28-14-20(25)21(30-23)11-8-17-4-2-3-5-19(17)24(12-13-24)22(27)31/h2-7,9-10,14-15H,8,11-13,26H2,1H3,(H2,27,31)(H,28,29,30)
InChIKeyQCOBLDQZJWXXDC-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.20
Rot. Bonds8

About 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 86712303) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID86712303
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C24H26ClN5O/c1-15(26)16-6-9-18(10-7-16)29-23-28-14-20(25)21(30-23)11-8-17-4-2-3-5-19(17)24(12-13-24)22(27)31/h2-7,9-10,14-15H,8,11-13,26H2,1H3,(H2,27,31)(H,28,29,30)
InChIKeyQCOBLDQZJWXXDC-UHFFFAOYSA-N
XLogP4.20
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylpyrimidin-2-yl)-3,3-diphenylpropanamide
CID 839083
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
CID 16678106
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-chlorobenzamide
CID 24877438
9-Chloro-2-phenylamino-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946585
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-(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
2-(2-(2-(2-((4-(Piperidin-2-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164588
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164696
2-(2-(2-(2-((4-((4-Methylpiperazin-1-yl)methyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164911

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 86712303) is 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.
What is the InChIKey of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is QCOBLDQZJWXXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-15(26)16-6-9-18(10-7-16)29-23-28-14-20(25)21(30-23)11-8-17-4-2-3-5-19(17)24(12-13-24)22(27)31/h2-7,9-10,14-15H,8,11-13,26H2,1H3,(H2,27,31)(H,28,29,30).
What are the key properties of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86712303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).