tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C30H37ClN8O2 — CID 129261605

IUPACtert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H37ClN8O2/c1-19(37-11-13-38(14-12-37)29(40)41-30(2,3)4)21-9-10-32-25(15-21)35-28-34-24-8-7-23(26(31)27(24)36-28)22-16-33-39(18-22)17-20-5-6-20/h7-10,15-16,18-20H,5-6,11-14,17H2,1-4H3,(H2,32,34,35,36)
InChIKeyUXSWHMCNGZKNIZ-UHFFFAOYSA-N
MW577.13 g/mol
LogP6.24
Rot. Bonds7

About tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261605) has the molecular formula C30H37ClN8O2 and a molecular weight of 577.13 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261605
Molecular FormulaC30H37ClN8O2
Molecular Weight577.13 g/mol
Exact Mass576.27
IUPAC Nametert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H37ClN8O2/c1-19(37-11-13-38(14-12-37)29(40)41-30(2,3)4)21-9-10-32-25(15-21)35-28-34-24-8-7-23(26(31)27(24)36-28)22-16-33-39(18-22)17-20-5-6-20/h7-10,15-16,18-20H,5-6,11-14,17H2,1-4H3,(H2,32,34,35,36)
InChIKeyUXSWHMCNGZKNIZ-UHFFFAOYSA-N
XLogP6.24
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261605) is tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is UXSWHMCNGZKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN8O2/c1-19(37-11-13-38(14-12-37)29(40)41-30(2,3)4)21-9-10-32-25(15-21)35-28-34-24-8-7-23(26(31)27(24)36-28)22-16-33-39(18-22)17-20-5-6-20/h7-10,15-16,18-20H,5-6,11-14,17H2,1-4H3,(H2,32,34,35,36).
What are the key properties of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 577.13 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[4-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).