N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide

C30H35ClN8O2 — CID 66785873

IUPACN-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2c(Cl)cccc21
InChIInChI=1S/C30H35ClN8O2/c1-19(40)34-11-13-39-26-6-2-5-25(31)28(26)37-29(39)22-4-3-12-38(18-22)27(41)15-24(32)14-20-7-9-21(10-8-20)23-16-35-30(33)36-17-23/h2,5-10,16-17,22,24H,3-4,11-15,18,32H2,1H3,(H,34,40)(H2,33,35,36)
InChIKeyIHQFPRJHVKXEKW-UHFFFAOYSA-N
MW575.12 g/mol
LogP3.53
Rot. Bonds9

About N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide

N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide (PubChem CID 66785873) has the molecular formula C30H35ClN8O2 and a molecular weight of 575.12 g/mol. Its IUPAC name is N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide
PubChem CID66785873
Molecular FormulaC30H35ClN8O2
Molecular Weight575.12 g/mol
Exact Mass574.26
IUPAC NameN-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2c(Cl)cccc21
InChIInChI=1S/C30H35ClN8O2/c1-19(40)34-11-13-39-26-6-2-5-25(31)28(26)37-29(39)22-4-3-12-38(18-22)27(41)15-24(32)14-20-7-9-21(10-8-20)23-16-35-30(33)36-17-23/h2,5-10,16-17,22,24H,3-4,11-15,18,32H2,1H3,(H,34,40)(H2,33,35,36)
InChIKeyIHQFPRJHVKXEKW-UHFFFAOYSA-N
XLogP3.53
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.12
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide 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

N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
CID 66784982
N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide
CID 66785187
N-[2-[2-[(3R)-1-[(3R)-3-amino-4-naphthalen-2-ylbutanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
CID 66785919
N-[2-[2-[(3R)-1-[(3R)-3-amino-4-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
CID 66786086
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide
CID 66785546
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one
CID 46932254
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
3-[2-[1-[3-amino-4-(4-pyridin-4-ylphenyl)butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide
CID 66786669
5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one
CID 66786386
tert-butyl N-[(2R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66792328

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide (CID 66785873) is N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide is CC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2c(Cl)cccc21.
What is the InChIKey of N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide?
The InChIKey is IHQFPRJHVKXEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O2/c1-19(40)34-11-13-39-26-6-2-5-25(31)28(26)37-29(39)22-4-3-12-38(18-22)27(41)15-24(32)14-20-7-9-21(10-8-20)23-16-35-30(33)36-17-23/h2,5-10,16-17,22,24H,3-4,11-15,18,32H2,1H3,(H,34,40)(H2,33,35,36).
What are the key properties of N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide?
N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide has a molecular weight of 575.12 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 66785873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).