2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C29H25F3N6O — CID 86567668

IUPAC2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccnc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H25F3N6O/c1-37-12-14-38(15-13-37)19-22-6-8-23(16-25(22)29(30,31)32)35-28(39)26-10-11-34-27(36-26)9-7-21-18-33-17-20-4-2-3-5-24(20)21/h2-6,8,10-11,16-18H,12-15,19H2,1H3,(H,35,39)
InChIKeyIOJNZJNKOWELAK-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.44
Rot. Bonds4

About 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 86567668) has the molecular formula C29H25F3N6O and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID86567668
Molecular FormulaC29H25F3N6O
Molecular Weight530.55 g/mol
Exact Mass530.20
IUPAC Name2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccnc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H25F3N6O/c1-37-12-14-38(15-13-37)19-22-6-8-23(16-25(22)29(30,31)32)35-28(39)26-10-11-34-27(36-26)9-7-21-18-33-17-20-4-2-3-5-24(20)21/h2-6,8,10-11,16-18H,12-15,19H2,1H3,(H,35,39)
InChIKeyIOJNZJNKOWELAK-UHFFFAOYSA-N
XLogP4.44
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 46848036
CID 46848036
CID 11478363
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CID 15991573
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CID 15991575
CID 15991575
CID 16086088
CID 16086088
CID 25138148
CID 25138148
CID 11678175
CID 11678175
CID 119081684
CID 119081684
CID 122197565
CID 122197565
CID 57340687
CID 57340687
CID 11510392
CID 11510392
CID 16086077
CID 16086077

Frequently Asked Questions

What is the IUPAC name of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 86567668) is 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3ccnc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is IOJNZJNKOWELAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O/c1-37-12-14-38(15-13-37)19-22-6-8-23(16-25(22)29(30,31)32)35-28(39)26-10-11-34-27(36-26)9-7-21-18-33-17-20-4-2-3-5-24(20)21/h2-6,8,10-11,16-18H,12-15,19H2,1H3,(H,35,39).
What are the key properties of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 86567668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).