N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide

C31H38N8O2 — CID 66557997

IUPACN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)n1
InChIInChI=1S/C31H38N8O2/c1-6-21-9-8-10-22(7-2)29(21)35-30(40)26-20-27(38(4)36-26)24-13-14-32-31(33-24)34-25-12-11-23(19-28(25)41-5)39-17-15-37(3)16-18-39/h8-14,19-20H,6-7,15-18H2,1-5H3,(H,35,40)(H,32,33,34)
InChIKeyWZKSKKZREXLPGE-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.76
Rot. Bonds9

About N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide

N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 66557997) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID66557997
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC NameN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)n1
InChIInChI=1S/C31H38N8O2/c1-6-21-9-8-10-22(7-2)29(21)35-30(40)26-20-27(38(4)36-26)24-13-14-32-31(33-24)34-25-12-11-23(19-28(25)41-5)39-17-15-37(3)16-18-39/h8-14,19-20H,6-7,15-18H2,1-5H3,(H,35,40)(H,32,33,34)
InChIKeyWZKSKKZREXLPGE-UHFFFAOYSA-N
XLogP4.76
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 66557997) is N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)n1.
What is the InChIKey of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is WZKSKKZREXLPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-6-21-9-8-10-22(7-2)29(21)35-30(40)26-20-27(38(4)36-26)24-13-14-32-31(33-24)34-25-12-11-23(19-28(25)41-5)39-17-15-37(3)16-18-39/h8-14,19-20H,6-7,15-18H2,1-5H3,(H,35,40)(H,32,33,34).
What are the key properties of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 66557997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).