N-(5-carbamoyl-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

C37H37N13O3 — CID 156595992

IUPACN-(5-carbamoyl-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(N)=O)[nH]n4)C3)c2)n1
InChIInChI=1S/C37H37N13O3/c1-22-3-8-27(41-35(52)24-6-4-23(5-7-24)21-50-13-11-49(2)12-14-50)16-29(22)43-37-40-10-9-28(42-37)25-15-26(20-39-19-25)30-17-32(47-45-30)36(53)44-33-18-31(34(38)51)46-48-33/h3-10,15-16,18-20H,11-14,17,21H2,1-2H3,(H2,38,51)(H,41,52)(H,40,42,43)(H2,44,46,48,53)
InChIKeyDACQLXDKBYZOIO-UHFFFAOYSA-N
MW711.79 g/mol
LogP3.60
Rot. Bonds11

About N-(5-carbamoyl-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-carbamoyl-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 156595992) has the molecular formula C37H37N13O3 and a molecular weight of 711.79 g/mol. Its IUPAC name is N-(5-carbamoyl-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-carbamoyl-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 CID156595992
Molecular FormulaC37H37N13O3
Molecular Weight711.79 g/mol
Exact Mass711.31
IUPAC NameN-(5-carbamoyl-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(N)=O)[nH]n4)C3)c2)n1
InChIInChI=1S/C37H37N13O3/c1-22-3-8-27(41-35(52)24-6-4-23(5-7-24)21-50-13-11-49(2)12-14-50)16-29(22)43-37-40-10-9-28(42-37)25-15-26(20-39-19-25)30-17-32(47-45-30)36(53)44-33-18-31(34(38)51)46-48-33/h3-10,15-16,18-20H,11-14,17,21H2,1-2H3,(H2,38,51)(H,41,52)(H,40,42,43)(H2,44,46,48,53)
InChIKeyDACQLXDKBYZOIO-UHFFFAOYSA-N
XLogP3.60
TPSA211.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.79
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-(5-carbamoyl-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-carbamoyl-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-carbamoyl-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 156595992) is N-(5-carbamoyl-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-carbamoyl-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-carbamoyl-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(N)=O)[nH]n4)C3)c2)n1.
What is the InChIKey of N-(5-carbamoyl-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 DACQLXDKBYZOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N13O3/c1-22-3-8-27(41-35(52)24-6-4-23(5-7-24)21-50-13-11-49(2)12-14-50)16-29(22)43-37-40-10-9-28(42-37)25-15-26(20-39-19-25)30-17-32(47-45-30)36(53)44-33-18-31(34(38)51)46-48-33/h3-10,15-16,18-20H,11-14,17,21H2,1-2H3,(H2,38,51)(H,41,52)(H,40,42,43)(H2,44,46,48,53).
What are the key properties of N-(5-carbamoyl-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-carbamoyl-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 711.79 g/mol, XLogP of 3.60, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-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 156595992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).