N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide

C23H17N7O — CID 145287931

IUPACN-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide
SMILESNc1nc(Nc2ccc(C#Cc3cc(NC=O)ccn3)cc2)ncc1-c1ccccn1
InChIInChI=1S/C23H17N7O/c24-22-20(21-3-1-2-11-26-21)14-27-23(30-22)29-17-7-4-16(5-8-17)6-9-18-13-19(28-15-31)10-12-25-18/h1-5,7-8,10-15H,(H,25,28,31)(H3,24,27,29,30)
InChIKeyHOJPUHZFSJGGFH-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.23
Rot. Bonds5

About N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide

N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide (PubChem CID 145287931) has the molecular formula C23H17N7O and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide
PubChem CID145287931
Molecular FormulaC23H17N7O
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC NameN-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide
SMILESNc1nc(Nc2ccc(C#Cc3cc(NC=O)ccn3)cc2)ncc1-c1ccccn1
InChIInChI=1S/C23H17N7O/c24-22-20(21-3-1-2-11-26-21)14-27-23(30-22)29-17-7-4-16(5-8-17)6-9-18-13-19(28-15-31)10-12-25-18/h1-5,7-8,10-15H,(H,25,28,31)(H3,24,27,29,30)
InChIKeyHOJPUHZFSJGGFH-UHFFFAOYSA-N
XLogP3.23
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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-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
2-methoxy-5-pyridin-2-ylpyrimidin-4-amine
CID 175534342
5-(4-bromophenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 104609431
5-N-methyl-2-N-phenylpyrimidine-2,4,5-triamine
CID 175235509
hydron;N-quinolin-7-ylformamide
CID 174867438
N-(8-formamido-10-phenylphenazin-10-ium-2-yl)formamide
CID 3752733
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide?
The IUPAC name of N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide (CID 145287931) is N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide.
What is the SMILES notation for N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide?
The canonical SMILES for N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide is Nc1nc(Nc2ccc(C#Cc3cc(NC=O)ccn3)cc2)ncc1-c1ccccn1.
What is the InChIKey of N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide?
The InChIKey is HOJPUHZFSJGGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O/c24-22-20(21-3-1-2-11-26-21)14-27-23(30-22)29-17-7-4-16(5-8-17)6-9-18-13-19(28-15-31)10-12-25-18/h1-5,7-8,10-15H,(H,25,28,31)(H3,24,27,29,30).
What are the key properties of N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide?
N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide has a molecular weight of 407.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide is sourced from PubChem (CID 145287931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).