N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide

C24H21F3N6O — CID 143932961

IUPACN-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
SMILESCNc1ccc(C#Cc2c(C)nc(N)nc2-c2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H21F3N6O/c1-13-19(7-3-14-4-8-20(29-2)30-12-14)21(33-23(28)31-13)16-9-17(24(25,26)27)11-18(10-16)32-22(34)15-5-6-15/h4,8-12,15H,5-6H2,1-2H3,(H,29,30)(H,32,34)(H2,28,31,33)
InChIKeyWRNWFGHXZJRMQT-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.24
Rot. Bonds4

About N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide

N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide (PubChem CID 143932961) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
PubChem CID143932961
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC NameN-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
SMILESCNc1ccc(C#Cc2c(C)nc(N)nc2-c2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H21F3N6O/c1-13-19(7-3-14-4-8-20(29-2)30-12-14)21(33-23(28)31-13)16-9-17(24(25,26)27)11-18(10-16)32-22(34)15-5-6-15/h4,8-12,15H,5-6H2,1-2H3,(H,29,30)(H,32,34)(H2,28,31,33)
InChIKeyWRNWFGHXZJRMQT-UHFFFAOYSA-N
XLogP4.24
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxy-3-pyridinyl)-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-2-amine
CID 143932920
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 58513514
3-[2-[6-(cyclopropanecarbonylamino)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 155207034
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115252
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 121486584
4-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 116699700
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopropanecarbonylamino)benzamide
CID 29204823
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 90189586

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide (CID 143932961) is N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide is CNc1ccc(C#Cc2c(C)nc(N)nc2-c2cc(NC(=O)C3CC3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
The InChIKey is WRNWFGHXZJRMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-13-19(7-3-14-4-8-20(29-2)30-12-14)21(33-23(28)31-13)16-9-17(24(25,26)27)11-18(10-16)32-22(34)15-5-6-15/h4,8-12,15H,5-6H2,1-2H3,(H,29,30)(H,32,34)(H2,28,31,33).
What are the key properties of N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide?
N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide has a molecular weight of 466.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 143932961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).