N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide

C39H41N13O3 — CID 156595994

IUPACN-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4cc(C(=O)N(C)C)[nH]n4)C3)c2)n1
InChIInChI=1S/C39H41N13O3/c1-24-5-10-29(42-36(53)26-8-6-25(7-9-26)23-52-15-13-51(4)14-16-52)18-31(24)44-39-41-12-11-30(43-39)27-17-28(22-40-21-27)32-19-33(47-46-32)37(54)45-35-20-34(48-49-35)38(55)50(2)3/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,42,53)(H,41,43,44)(H2,45,48,49,54)
InChIKeyBVQJGEBCGLWTNC-UHFFFAOYSA-N
MW739.85 g/mol
LogP4.20
Rot. Bonds11

About N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide

N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide (PubChem CID 156595994) has the molecular formula C39H41N13O3 and a molecular weight of 739.85 g/mol. Its IUPAC name is N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
PubChem CID156595994
Molecular FormulaC39H41N13O3
Molecular Weight739.85 g/mol
Exact Mass739.35
IUPAC NameN-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4cc(C(=O)N(C)C)[nH]n4)C3)c2)n1
InChIInChI=1S/C39H41N13O3/c1-24-5-10-29(42-36(53)26-8-6-25(7-9-26)23-52-15-13-51(4)14-16-52)18-31(24)44-39-41-12-11-30(43-39)27-17-28(22-40-21-27)32-19-33(47-46-32)37(54)45-35-20-34(48-49-35)38(55)50(2)3/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,42,53)(H,41,43,44)(H2,45,48,49,54)
InChIKeyBVQJGEBCGLWTNC-UHFFFAOYSA-N
XLogP4.20
TPSA189.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.85
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
The IUPAC name of N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide (CID 156595994) is N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
The canonical SMILES for N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4cc(C(=O)N(C)C)[nH]n4)C3)c2)n1.
What is the InChIKey of N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
The InChIKey is BVQJGEBCGLWTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N13O3/c1-24-5-10-29(42-36(53)26-8-6-25(7-9-26)23-52-15-13-51(4)14-16-52)18-31(24)44-39-41-12-11-30(43-39)27-17-28(22-40-21-27)32-19-33(47-46-32)37(54)45-35-20-34(48-49-35)38(55)50(2)3/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,42,53)(H,41,43,44)(H2,45,48,49,54).
What are the key properties of N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide has a molecular weight of 739.85 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylcarbamoyl)-1H-pyrazol-3-yl]-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 156595994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).