N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

C41H55N9O2Si — CID 153453988

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C41H55N9O2Si/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45)
InChIKeyHKMVQHVZUFDBLX-UHFFFAOYSA-N
MW734.04 g/mol
LogP6.67
Rot. Bonds15

About N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (PubChem CID 153453988) has the molecular formula C41H55N9O2Si and a molecular weight of 734.04 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
PubChem CID153453988
Molecular FormulaC41H55N9O2Si
Molecular Weight734.04 g/mol
Exact Mass733.42
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C41H55N9O2Si/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45)
InChIKeyHKMVQHVZUFDBLX-UHFFFAOYSA-N
XLogP6.67
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.04
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 44555415
CID 44555415
CID 45486776
CID 45486776
CID 124114481
CID 124114481
CID 44572236
CID 44572236
CID 124114324
CID 124114324
CID 124114516
CID 124114516
CID 145763692
CID 145763692
CID 71138661
CID 71138661
CID 124114603
CID 124114603
CID 130196689
CID 130196689
CID 24946265
CID 24946265
CID 145965014
CID 145965014

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (CID 153453988) is N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The InChIKey is HKMVQHVZUFDBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N9O2Si/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide has a molecular weight of 734.04 g/mol, XLogP of 6.67, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 153453988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).