N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C30H35F3N8O — CID 134576461

IUPACN-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12
InChIInChI=1S/C30H35F3N8O/c1-5-20-14-22(15-23-17-35-29(34-2)37-28(20)23)25-16-26(38-40(25)4)36-27(42)13-19-6-7-21(24(12-19)30(31,32)33)18-41-10-8-39(3)9-11-41/h6-7,12,14-17H,5,8-11,13,18H2,1-4H3,(H,34,35,37)(H,36,38,42)
InChIKeyARFNSHHSUBNOPV-UHFFFAOYSA-N
MW580.66 g/mol
LogP4.58
Rot. Bonds8

About N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 134576461) has the molecular formula C30H35F3N8O and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID134576461
Molecular FormulaC30H35F3N8O
Molecular Weight580.66 g/mol
Exact Mass580.29
IUPAC NameN-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12
InChIInChI=1S/C30H35F3N8O/c1-5-20-14-22(15-23-17-35-29(34-2)37-28(20)23)25-16-26(38-40(25)4)36-27(42)13-19-6-7-21(24(12-19)30(31,32)33)18-41-10-8-39(3)9-11-41/h6-7,12,14-17H,5,8-11,13,18H2,1-4H3,(H,34,35,37)(H,36,38,42)
InChIKeyARFNSHHSUBNOPV-UHFFFAOYSA-N
XLogP4.58
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 134576461) is N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12.
What is the InChIKey of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ARFNSHHSUBNOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O/c1-5-20-14-22(15-23-17-35-29(34-2)37-28(20)23)25-16-26(38-40(25)4)36-27(42)13-19-6-7-21(24(12-19)30(31,32)33)18-41-10-8-39(3)9-11-41/h6-7,12,14-17H,5,8-11,13,18H2,1-4H3,(H,34,35,37)(H,36,38,42).
What are the key properties of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 580.66 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 134576461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).