(2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide

C44H54Cl2N12O2 — CID 123404323

IUPAC(2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1.Cn1c(NC(=O)N2CCN(c3ncccc3Cl)CC2)nc2ccc(C(C)(C)C)cc21
InChIInChI=1S/2C22H27ClN6O/c1-22(2,3)15-7-8-17-18(14-15)27(4)20(25-17)26-21(30)29-12-10-28(11-13-29)19-16(23)6-5-9-24-19;1-14-13-28(19-16(23)6-5-9-24-19)10-11-29(14)21(30)27-20-25-17-8-7-15(22(2,3)4)12-18(17)26-20/h5-9,14H,10-13H2,1-4H3,(H,25,26,30);5-9,12,14H,10-11,13H2,1-4H3,(H2,25,26,27,30)/t;14-/m.1/s1
InChIKeyVPCBSSFSFLLYCK-KSLSDJDQSA-N
MW853.90 g/mol
LogP8.92
Rot. Bonds4

About (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide

(2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 123404323) has the molecular formula C44H54Cl2N12O2 and a molecular weight of 853.90 g/mol. Its IUPAC name is (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
PubChem CID123404323
Molecular FormulaC44H54Cl2N12O2
Molecular Weight853.90 g/mol
Exact Mass852.39
IUPAC Name(2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1.Cn1c(NC(=O)N2CCN(c3ncccc3Cl)CC2)nc2ccc(C(C)(C)C)cc21
InChIInChI=1S/2C22H27ClN6O/c1-22(2,3)15-7-8-17-18(14-15)27(4)20(25-17)26-21(30)29-12-10-28(11-13-29)19-16(23)6-5-9-24-19;1-14-13-28(19-16(23)6-5-9-24-19)10-11-29(14)21(30)27-20-25-17-8-7-15(22(2,3)4)12-18(17)26-20/h5-9,14H,10-13H2,1-4H3,(H,25,26,30);5-9,12,14H,10-11,13H2,1-4H3,(H2,25,26,27,30)/t;14-/m.1/s1
InChIKeyVPCBSSFSFLLYCK-KSLSDJDQSA-N
XLogP8.92
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.90
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-tert-Butyl-2-[4-(3-chloro-pyridin-2-yl)-piperazin-1-yl]-1H-benzoimidazole
CID 11682182
N-[3-[6-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317861
N-[3-[6-(6-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317863
N-[3-[6-(5-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76328738
N-[3-[6-(3-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76332423
N-[3-[6-(2-chloro-4-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76336047
1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479135
(R)-6-tert-butyl-2-(4-(3-chloropyridin-2-yl)-2-methylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 11176566
2-[4-(3-Chloro-pyridin-2-yl)-piperazin-1-yl]-5,6-dimethyl-1H-benzoimidazole
CID 44391189
6-tert-Butyl-2-[(S)-4-(3-chloro-pyridin-2-yl)-2-methyl-piperazin-1-yl]-1H-benzoimidazole
CID 44391210
2-[(R)-4-(3-Chloro-pyridin-2-yl)-2-methyl-piperazin-1-yl]-5,6-dimethyl-1H-benzoimidazole
CID 44391216
US9650358, Example 27
CID 86299498

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide (CID 123404323) is (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1.Cn1c(NC(=O)N2CCN(c3ncccc3Cl)CC2)nc2ccc(C(C)(C)C)cc21.
What is the InChIKey of (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is VPCBSSFSFLLYCK-KSLSDJDQSA-N. The full InChI is InChI=1S/2C22H27ClN6O/c1-22(2,3)15-7-8-17-18(14-15)27(4)20(25-17)26-21(30)29-12-10-28(11-13-29)19-16(23)6-5-9-24-19;1-14-13-28(19-16(23)6-5-9-24-19)10-11-29(14)21(30)27-20-25-17-8-7-15(22(2,3)4)12-18(17)26-20/h5-9,14H,10-13H2,1-4H3,(H,25,26,30);5-9,12,14H,10-11,13H2,1-4H3,(H2,25,26,27,30)/t;14-/m.1/s1.
What are the key properties of (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
(2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 853.90 g/mol, XLogP of 8.92, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;N-(6-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 123404323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).