[2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C47H50Cl2N12O3 — CID 123445257

IUPAC[2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(CCC3CCCN(C(=O)c4cc(C)ccc4-n4nccn4)C3CNc3nc4cc(Cl)ccc4o3)c2)c(C(=O)N2CCCC(C)C2CNc2ncc(Cl)cn2)c1
InChIInChI=1S/C47H50Cl2N12O3/c1-29-8-11-36(37(20-29)44(62)59-17-4-6-31(3)41(59)26-52-46-50-24-35(49)25-51-46)33-23-56-58(28-33)19-14-32-7-5-18-60(42(32)27-53-47-57-39-22-34(48)10-13-43(39)64-47)45(63)38-21-30(2)9-12-40(38)61-54-15-16-55-61/h8-13,15-16,20-25,28,31-32,41-42H,4-7,14,17-19,26-27H2,1-3H3,(H,53,57)(H,50,51,52)
InChIKeyLQPAIDJLJSKGPW-UHFFFAOYSA-N
MW901.90 g/mol
LogP8.76
Rot. Bonds13

About [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

[2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 123445257) has the molecular formula C47H50Cl2N12O3 and a molecular weight of 901.90 g/mol. Its IUPAC name is [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
PubChem CID123445257
Molecular FormulaC47H50Cl2N12O3
Molecular Weight901.90 g/mol
Exact Mass900.35
IUPAC Name[2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(CCC3CCCN(C(=O)c4cc(C)ccc4-n4nccn4)C3CNc3nc4cc(Cl)ccc4o3)c2)c(C(=O)N2CCCC(C)C2CNc2ncc(Cl)cn2)c1
InChIInChI=1S/C47H50Cl2N12O3/c1-29-8-11-36(37(20-29)44(62)59-17-4-6-31(3)41(59)26-52-46-50-24-35(49)25-51-46)33-23-56-58(28-33)19-14-32-7-5-18-60(42(32)27-53-47-57-39-22-34(48)10-13-43(39)64-47)45(63)38-21-30(2)9-12-40(38)61-54-15-16-55-61/h8-13,15-16,20-25,28,31-32,41-42H,4-7,14,17-19,26-27H2,1-3H3,(H,53,57)(H,50,51,52)
InChIKeyLQPAIDJLJSKGPW-UHFFFAOYSA-N
XLogP8.76
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.90
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone 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 [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 123445257) is [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is Cc1ccc(-c2cnn(CCC3CCCN(C(=O)c4cc(C)ccc4-n4nccn4)C3CNc3nc4cc(Cl)ccc4o3)c2)c(C(=O)N2CCCC(C)C2CNc2ncc(Cl)cn2)c1.
What is the InChIKey of [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?
The InChIKey is LQPAIDJLJSKGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50Cl2N12O3/c1-29-8-11-36(37(20-29)44(62)59-17-4-6-31(3)41(59)26-52-46-50-24-35(49)25-51-46)33-23-56-58(28-33)19-14-32-7-5-18-60(42(32)27-53-47-57-39-22-34(48)10-13-43(39)64-47)45(63)38-21-30(2)9-12-40(38)61-54-15-16-55-61/h8-13,15-16,20-25,28,31-32,41-42H,4-7,14,17-19,26-27H2,1-3H3,(H,53,57)(H,50,51,52).
What are the key properties of [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?
[2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 901.90 g/mol, XLogP of 8.76, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 123445257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).