N-[5-(methylcarbamoyl)-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

C38H39N13O3 — CID 156595993

IUPACN-[5-(methylcarbamoyl)-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
SMILESCNC(=O)c1cc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)n[nH]1
InChIInChI=1S/C38H39N13O3/c1-23-4-9-28(42-35(52)25-7-5-24(6-8-25)22-51-14-12-50(3)13-15-51)17-30(23)44-38-41-11-10-29(43-38)26-16-27(21-40-20-26)31-18-32(47-46-31)37(54)45-34-19-33(48-49-34)36(53)39-2/h4-11,16-17,19-21H,12-15,18,22H2,1-3H3,(H,39,53)(H,42,52)(H,41,43,44)(H2,45,48,49,54)
InChIKeyUWHYTXRXDYNHKS-UHFFFAOYSA-N
MW725.82 g/mol
LogP3.86
Rot. Bonds11

About N-[5-(methylcarbamoyl)-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-(methylcarbamoyl)-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 156595993) has the molecular formula C38H39N13O3 and a molecular weight of 725.82 g/mol. Its IUPAC name is N-[5-(methylcarbamoyl)-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-(methylcarbamoyl)-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 CID156595993
Molecular FormulaC38H39N13O3
Molecular Weight725.82 g/mol
Exact Mass725.33
IUPAC NameN-[5-(methylcarbamoyl)-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
SMILESCNC(=O)c1cc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)n[nH]1
InChIInChI=1S/C38H39N13O3/c1-23-4-9-28(42-35(52)25-7-5-24(6-8-25)22-51-14-12-50(3)13-15-51)17-30(23)44-38-41-11-10-29(43-38)26-16-27(21-40-20-26)31-18-32(47-46-31)37(54)45-34-19-33(48-49-34)36(53)39-2/h4-11,16-17,19-21H,12-15,18,22H2,1-3H3,(H,39,53)(H,42,52)(H,41,43,44)(H2,45,48,49,54)
InChIKeyUWHYTXRXDYNHKS-UHFFFAOYSA-N
XLogP3.86
TPSA197.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[5-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-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 156595993) is N-[5-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-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 CNC(=O)c1cc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)n[nH]1.
What is the InChIKey of N-[5-(methylcarbamoyl)-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 UWHYTXRXDYNHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N13O3/c1-23-4-9-28(42-35(52)25-7-5-24(6-8-25)22-51-14-12-50(3)13-15-51)17-30(23)44-38-41-11-10-29(43-38)26-16-27(21-40-20-26)31-18-32(47-46-31)37(54)45-34-19-33(48-49-34)36(53)39-2/h4-11,16-17,19-21H,12-15,18,22H2,1-3H3,(H,39,53)(H,42,52)(H,41,43,44)(H2,45,48,49,54).
What are the key properties of N-[5-(methylcarbamoyl)-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-(methylcarbamoyl)-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 725.82 g/mol, XLogP of 3.86, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylcarbamoyl)-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 156595993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).