N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide

C46H49N15O5S2 — CID 123418389

IUPACN-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide
SMILESCN(c1nccnc1Cn1ccc2cnc(Nc3ccc(C(=O)NCc4nc(Nc5ccc(N6CCNCC6)cc5)cc5c4ccn5Cc4nccnc4N(C)S(C)(=O)=O)cc3)cc21)S(C)(=O)=O
InChIInChI=1S/C46H49N15O5S2/c1-57(67(3,63)64)44-38(48-15-17-50-44)29-60-21-13-32-27-52-42(25-40(32)60)54-33-7-5-31(6-8-33)46(62)53-28-37-36-14-22-61(30-39-45(51-18-16-49-39)58(2)68(4,65)66)41(36)26-43(56-37)55-34-9-11-35(12-10-34)59-23-19-47-20-24-59/h5-18,21-22,25-27,47H,19-20,23-24,28-30H2,1-4H3,(H,52,54)(H,53,62)(H,55,56)
InChIKeyNGZFOYMHCKPMCO-UHFFFAOYSA-N
MW956.13 g/mol
LogP4.68
Rot. Bonds16

About N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide

N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide (PubChem CID 123418389) has the molecular formula C46H49N15O5S2 and a molecular weight of 956.13 g/mol. Its IUPAC name is N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide.

Molecular Properties

Compound NameN-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide
PubChem CID123418389
Molecular FormulaC46H49N15O5S2
Molecular Weight956.13 g/mol
Exact Mass955.35
IUPAC NameN-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide
SMILESCN(c1nccnc1Cn1ccc2cnc(Nc3ccc(C(=O)NCc4nc(Nc5ccc(N6CCNCC6)cc5)cc5c4ccn5Cc4nccnc4N(C)S(C)(=O)=O)cc3)cc21)S(C)(=O)=O
InChIInChI=1S/C46H49N15O5S2/c1-57(67(3,63)64)44-38(48-15-17-50-44)29-60-21-13-32-27-52-42(25-40(32)60)54-33-7-5-31(6-8-33)46(62)53-28-37-36-14-22-61(30-39-45(51-18-16-49-39)58(2)68(4,65)66)41(36)26-43(56-37)55-34-9-11-35(12-10-34)59-23-19-47-20-24-59/h5-18,21-22,25-27,47H,19-20,23-24,28-30H2,1-4H3,(H,52,54)(H,53,62)(H,55,56)
InChIKeyNGZFOYMHCKPMCO-UHFFFAOYSA-N
XLogP4.68
TPSA230.39 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.13
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide with MolForge

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Related Compounds

N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 122452707
2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
CID 18663278
N-[2-(dimethylamino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyridine-4-carboxamide
CID 109167751
3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide
CID 144806832
5-methyl-N-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 141037394
N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide
CID 166035903
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 164788089
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033
1-cyclopentyl-2-oxo-7-(4-piperazin-1-ylanilino)-1,6-naphthyridine-3-carbonitrile
CID 155458659
N-(furan-2-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyridine-4-carboxamide
CID 109169290
4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167506119

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide?
The IUPAC name of N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide (CID 123418389) is N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide.
What is the SMILES notation for N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide?
The canonical SMILES for N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide is CN(c1nccnc1Cn1ccc2cnc(Nc3ccc(C(=O)NCc4nc(Nc5ccc(N6CCNCC6)cc5)cc5c4ccn5Cc4nccnc4N(C)S(C)(=O)=O)cc3)cc21)S(C)(=O)=O.
What is the InChIKey of N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide?
The InChIKey is NGZFOYMHCKPMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N15O5S2/c1-57(67(3,63)64)44-38(48-15-17-50-44)29-60-21-13-32-27-52-42(25-40(32)60)54-33-7-5-31(6-8-33)46(62)53-28-37-36-14-22-61(30-39-45(51-18-16-49-39)58(2)68(4,65)66)41(36)26-43(56-37)55-34-9-11-35(12-10-34)59-23-19-47-20-24-59/h5-18,21-22,25-27,47H,19-20,23-24,28-30H2,1-4H3,(H,52,54)(H,53,62)(H,55,56).
What are the key properties of N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide?
N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide has a molecular weight of 956.13 g/mol, XLogP of 4.68, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-6-(4-piperazin-1-ylanilino)pyrrolo[3,2-c]pyridin-4-yl]methyl]-4-[[1-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide is sourced from PubChem (CID 123418389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).