2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane

C35H40N6O — CID 145287713

IUPAC2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
SMILESC1CCCCC1.CC.Nc1nc(Nc2ccc(C#Cc3cc(C(=O)NC4CC4)ccn3)cc2)ncc1-c1ccccc1
InChIInChI=1S/C27H22N6O.C6H12.C2H6/c28-25-24(19-4-2-1-3-5-19)17-30-27(33-25)32-22-9-6-18(7-10-22)8-11-23-16-20(14-15-29-23)26(34)31-21-12-13-21;1-2-4-6-5-3-1;1-2/h1-7,9-10,14-17,21H,12-13H2,(H,31,34)(H3,28,30,32,33);1-6H2;1-2H3
InChIKeyAONLAIFCFRKWHG-UHFFFAOYSA-N
MW560.75 g/mol
LogP7.52
Rot. Bonds5

About 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane

2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane (PubChem CID 145287713) has the molecular formula C35H40N6O and a molecular weight of 560.75 g/mol. Its IUPAC name is 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane.

Molecular Properties

Compound Name2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
PubChem CID145287713
Molecular FormulaC35H40N6O
Molecular Weight560.75 g/mol
Exact Mass560.33
IUPAC Name2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
SMILESC1CCCCC1.CC.Nc1nc(Nc2ccc(C#Cc3cc(C(=O)NC4CC4)ccn3)cc2)ncc1-c1ccccc1
InChIInChI=1S/C27H22N6O.C6H12.C2H6/c28-25-24(19-4-2-1-3-5-19)17-30-27(33-25)32-22-9-6-18(7-10-22)8-11-23-16-20(14-15-29-23)26(34)31-21-12-13-21;1-2-4-6-5-3-1;1-2/h1-7,9-10,14-17,21H,12-13H2,(H,31,34)(H3,28,30,32,33);1-6H2;1-2H3
InChIKeyAONLAIFCFRKWHG-UHFFFAOYSA-N
XLogP7.52
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 57.52
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

2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide
CID 145287988
2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane
CID 145287769
2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane
CID 145287666
2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide
CID 145287770
2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
CID 146692444
2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde
CID 145287898
N-cyclopropyl-2-(4-sulfamoylanilino)quinazoline-6-carboxamide
CID 25017565
2-cyano-N-cyclohexylpyridine-4-carboxamide
CID 90349653
2-(4-cyanoanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250453
(Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide
CID 145287763
4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 140928182
2-amino-N-cyclopentylpyridine-4-carboxamide
CID 62154850

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane?
The IUPAC name of 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane (CID 145287713) is 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane.
What is the SMILES notation for 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane?
The canonical SMILES for 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane is C1CCCCC1.CC.Nc1nc(Nc2ccc(C#Cc3cc(C(=O)NC4CC4)ccn3)cc2)ncc1-c1ccccc1.
What is the InChIKey of 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane?
The InChIKey is AONLAIFCFRKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O.C6H12.C2H6/c28-25-24(19-4-2-1-3-5-19)17-30-27(33-25)32-22-9-6-18(7-10-22)8-11-23-16-20(14-15-29-23)26(34)31-21-12-13-21;1-2-4-6-5-3-1;1-2/h1-7,9-10,14-17,21H,12-13H2,(H,31,34)(H3,28,30,32,33);1-6H2;1-2H3.
What are the key properties of 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane?
2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane has a molecular weight of 560.75 g/mol, XLogP of 7.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane is sourced from PubChem (CID 145287713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).