(2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide

C41H41FN12O3 — CID 162459824

IUPAC(2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide
SMILES[C-]#[N+]c1ccc(C[C@H](Nc2nc(NCc3nc4ccc(F)cc4[nH]3)nc(Nc3cccc(CN4CCN(C(=O)c5ccccc5O)CC4)c3)n2)C(=O)N(C)C)cc1
InChIInChI=1S/C41H41FN12O3/c1-43-29-14-11-26(12-15-29)22-34(38(57)52(2)3)48-41-50-39(44-24-36-46-32-16-13-28(42)23-33(32)47-36)49-40(51-41)45-30-8-6-7-27(21-30)25-53-17-19-54(20-18-53)37(56)31-9-4-5-10-35(31)55/h4-16,21,23,34,55H,17-20,22,24-25H2,2-3H3,(H,46,47)(H3,44,45,48,49,50,51)/t34-/m0/s1
InChIKeySXTMTOGWNQQVKQ-UMSFTDKQSA-N
MW768.86 g/mol
LogP5.57
Rot. Bonds13

About (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide

(2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide (PubChem CID 162459824) has the molecular formula C41H41FN12O3 and a molecular weight of 768.86 g/mol. Its IUPAC name is (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide
PubChem CID162459824
Molecular FormulaC41H41FN12O3
Molecular Weight768.86 g/mol
Exact Mass768.34
IUPAC Name(2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide
SMILES[C-]#[N+]c1ccc(C[C@H](Nc2nc(NCc3nc4ccc(F)cc4[nH]3)nc(Nc3cccc(CN4CCN(C(=O)c5ccccc5O)CC4)c3)n2)C(=O)N(C)C)cc1
InChIInChI=1S/C41H41FN12O3/c1-43-29-14-11-26(12-15-29)22-34(38(57)52(2)3)48-41-50-39(44-24-36-46-32-16-13-28(42)23-33(32)47-36)49-40(51-41)45-30-8-6-7-27(21-30)25-53-17-19-54(20-18-53)37(56)31-9-4-5-10-35(31)55/h4-16,21,23,34,55H,17-20,22,24-25H2,2-3H3,(H,46,47)(H3,44,45,48,49,50,51)/t34-/m0/s1
InChIKeySXTMTOGWNQQVKQ-UMSFTDKQSA-N
XLogP5.57
TPSA171.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 55.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide (CID 162459824) is (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide is [C-]#[N+]c1ccc(C[C@H](Nc2nc(NCc3nc4ccc(F)cc4[nH]3)nc(Nc3cccc(CN4CCN(C(=O)c5ccccc5O)CC4)c3)n2)C(=O)N(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide?
The InChIKey is SXTMTOGWNQQVKQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H41FN12O3/c1-43-29-14-11-26(12-15-29)22-34(38(57)52(2)3)48-41-50-39(44-24-36-46-32-16-13-28(42)23-33(32)47-36)49-40(51-41)45-30-8-6-7-27(21-30)25-53-17-19-54(20-18-53)37(56)31-9-4-5-10-35(31)55/h4-16,21,23,34,55H,17-20,22,24-25H2,2-3H3,(H,46,47)(H3,44,45,48,49,50,51)/t34-/m0/s1.
What are the key properties of (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide?
(2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide has a molecular weight of 768.86 g/mol, XLogP of 5.57, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-hydroxybenzoyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)-N,N-dimethylpropanamide is sourced from PubChem (CID 162459824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).