2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

C42H51FN18O2 — CID 172547504

IUPAC2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=C(CN(Cc1nc2ccc(C)cc2[nH]1)c1nc(N2C[C@@H](C)N[C@@H](C)C2)nc2c(C3CC3)cnn12)C(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C42H51FN18O2/c1-22-8-11-29-30(12-22)48-33(47-29)20-60(42-54-41(58-15-24(3)46-25(4)16-58)52-36-27(26-9-10-26)13-45-61(36)42)14-23(2)38(62)50-31-19-59(17-28(31)43)40-51-35(34-37(53-40)56(5)21-44-34)49-32-18-57(6)55-39(32)63-7/h8,11-13,18,21,24-26,28,31,46H,2,9-10,14-17,19-20H2,1,3-7H3,(H,47,48)(H,50,62)(H,49,51,53)/t24-,25+,28-,31-/m1/s1
InChIKeyOBZRJWNSSLKAQW-DSHXNIIHSA-N
MW858.99 g/mol
LogP3.44
Rot. Bonds13

About 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 172547504) has the molecular formula C42H51FN18O2 and a molecular weight of 858.99 g/mol. Its IUPAC name is 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID172547504
Molecular FormulaC42H51FN18O2
Molecular Weight858.99 g/mol
Exact Mass858.44
IUPAC Name2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=C(CN(Cc1nc2ccc(C)cc2[nH]1)c1nc(N2C[C@@H](C)N[C@@H](C)C2)nc2c(C3CC3)cnn12)C(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C42H51FN18O2/c1-22-8-11-29-30(12-22)48-33(47-29)20-60(42-54-41(58-15-24(3)46-25(4)16-58)52-36-27(26-9-10-26)13-45-61(36)42)14-23(2)38(62)50-31-19-59(17-28(31)43)40-51-35(34-37(53-40)56(5)21-44-34)49-32-18-57(6)55-39(32)63-7/h8,11-13,18,21,24-26,28,31,46H,2,9-10,14-17,19-20H2,1,3-7H3,(H,47,48)(H,50,62)(H,49,51,53)/t24-,25+,28-,31-/m1/s1
InChIKeyOBZRJWNSSLKAQW-DSHXNIIHSA-N
XLogP3.44
TPSA205.29 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (CID 172547504) is 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is C=C(CN(Cc1nc2ccc(C)cc2[nH]1)c1nc(N2C[C@@H](C)N[C@@H](C)C2)nc2c(C3CC3)cnn12)C(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F.
What is the InChIKey of 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is OBZRJWNSSLKAQW-DSHXNIIHSA-N. The full InChI is InChI=1S/C42H51FN18O2/c1-22-8-11-29-30(12-22)48-33(47-29)20-60(42-54-41(58-15-24(3)46-25(4)16-58)52-36-27(26-9-10-26)13-45-61(36)42)14-23(2)38(62)50-31-19-59(17-28(31)43)40-51-35(34-37(53-40)56(5)21-44-34)49-32-18-57(6)55-39(32)63-7/h8,11-13,18,21,24-26,28,31,46H,2,9-10,14-17,19-20H2,1,3-7H3,(H,47,48)(H,50,62)(H,49,51,53)/t24-,25+,28-,31-/m1/s1.
What are the key properties of 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 858.99 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 172547504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).