2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane

C28H27ClN6 — CID 145287666

IUPAC2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane
SMILESC1CCCCC1.Nc1nc(Nc2ccc(C#Cc3cc(Cl)ccn3)cc2)ncc1-c1ccccn1
InChIInChI=1S/C22H15ClN6.C6H12/c23-16-10-12-25-18(13-16)9-6-15-4-7-17(8-5-15)28-22-27-14-19(21(24)29-22)20-3-1-2-11-26-20;1-2-4-6-5-3-1/h1-5,7-8,10-14H,(H3,24,27,28,29);1-6H2
InChIKeyKJPVULQBHSEICA-UHFFFAOYSA-N
MW483.02 g/mol
LogP6.65
Rot. Bonds3

About 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane

2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane (PubChem CID 145287666) has the molecular formula C28H27ClN6 and a molecular weight of 483.02 g/mol. Its IUPAC name is 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane.

Molecular Properties

Compound Name2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane
PubChem CID145287666
Molecular FormulaC28H27ClN6
Molecular Weight483.02 g/mol
Exact Mass482.20
IUPAC Name2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane
SMILESC1CCCCC1.Nc1nc(Nc2ccc(C#Cc3cc(Cl)ccn3)cc2)ncc1-c1ccccn1
InChIInChI=1S/C22H15ClN6.C6H12/c23-16-10-12-25-18(13-16)9-6-15-4-7-17(8-5-15)28-22-27-14-19(21(24)29-22)20-3-1-2-11-26-20;1-2-4-6-5-3-1/h1-5,7-8,10-14H,(H3,24,27,28,29);1-6H2
InChIKeyKJPVULQBHSEICA-UHFFFAOYSA-N
XLogP6.65
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane with MolForge

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Related Compounds

2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde
CID 145287898
N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide
CID 145287931
2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
CID 145287713
2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
CID 146692444
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
4-(4-chloro-2-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71233786
5-(3-piperidin-1-ylpropyl)-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 91567782
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-[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-N,4-N-dicyclohexyl-5-pyridin-2-ylpyrimidine-2,4-diamine
CID 123184269
cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine
CID 145287718
4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
CID 160550806

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane?
The IUPAC name of 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane (CID 145287666) is 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane.
What is the SMILES notation for 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane?
The canonical SMILES for 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane is C1CCCCC1.Nc1nc(Nc2ccc(C#Cc3cc(Cl)ccn3)cc2)ncc1-c1ccccn1.
What is the InChIKey of 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane?
The InChIKey is KJPVULQBHSEICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6.C6H12/c23-16-10-12-25-18(13-16)9-6-15-4-7-17(8-5-15)28-22-27-14-19(21(24)29-22)20-3-1-2-11-26-20;1-2-4-6-5-3-1/h1-5,7-8,10-14H,(H3,24,27,28,29);1-6H2.
What are the key properties of 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane?
2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane has a molecular weight of 483.02 g/mol, XLogP of 6.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane is sourced from PubChem (CID 145287666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).