[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone

C29H33ClN8O — CID 129261425

IUPAC[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C29H33ClN8O/c1-18(36-10-12-37(13-11-36)28(39)20-4-5-20)21-8-9-31-25(14-21)34-29-33-24-7-6-23(26(30)27(24)35-29)22-15-32-38(17-22)16-19-2-3-19/h6-9,14-15,17-20H,2-5,10-13,16H2,1H3,(H2,31,33,34,35)
InChIKeyRQWMKVXVOISHFU-UHFFFAOYSA-N
MW545.09 g/mol
LogP5.24
Rot. Bonds8

About [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone

[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 129261425) has the molecular formula C29H33ClN8O and a molecular weight of 545.09 g/mol. Its IUPAC name is [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID129261425
Molecular FormulaC29H33ClN8O
Molecular Weight545.09 g/mol
Exact Mass544.25
IUPAC Name[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C29H33ClN8O/c1-18(36-10-12-37(13-11-36)28(39)20-4-5-20)21-8-9-31-25(14-21)34-29-33-24-7-6-23(26(30)27(24)35-29)22-15-32-38(17-22)16-19-2-3-19/h6-9,14-15,17-20H,2-5,10-13,16H2,1H3,(H2,31,33,34,35)
InChIKeyRQWMKVXVOISHFU-UHFFFAOYSA-N
XLogP5.24
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.09
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (CID 129261425) is [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is RQWMKVXVOISHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O/c1-18(36-10-12-37(13-11-36)28(39)20-4-5-20)21-8-9-31-25(14-21)34-29-33-24-7-6-23(26(30)27(24)35-29)22-15-32-38(17-22)16-19-2-3-19/h6-9,14-15,17-20H,2-5,10-13,16H2,1H3,(H2,31,33,34,35).
What are the key properties of [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 545.09 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 129261425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).