2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen

C20H18N6 — CID 161039216

IUPAC2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen
SMILESC#Cc1cnc(-c2ccc(CC#N)cc2)nc1Nc1cc(C2CC2)[nH]n1.[H][H]
InChIInChI=1S/C20H16N6.H2/c1-2-14-12-22-19(16-5-3-13(4-6-16)9-10-21)24-20(14)23-18-11-17(25-26-18)15-7-8-15;/h1,3-6,11-12,15H,7-9H2,(H2,22,23,24,25,26);1H
InChIKeyUAQXCMKBWZXTJE-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen

2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen (PubChem CID 161039216) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen
PubChem CID161039216
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen
SMILESC#Cc1cnc(-c2ccc(CC#N)cc2)nc1Nc1cc(C2CC2)[nH]n1.[H][H]
InChIInChI=1S/C20H16N6.H2/c1-2-14-12-22-19(16-5-3-13(4-6-16)9-10-21)24-20(14)23-18-11-17(25-26-18)15-7-8-15;/h1,3-6,11-12,15H,7-9H2,(H2,22,23,24,25,26);1H
InChIKeyUAQXCMKBWZXTJE-UHFFFAOYSA-N
XLogP3.78
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 58169245
(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen
CID 161093015
(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen
CID 161093014
3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 58169185
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol
CID 58169183
methyl 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophene-2-carboxylate;hydrochloride
CID 86651549
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 23624249
5-(1-chloroethenyl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylpyrimidin-4-amine
CID 50943216
(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen
CID 157355351
(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone
CID 161208737
methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen
CID 160723035
tert-butyl N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-N-methylcarbamate
CID 123324102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen?
The IUPAC name of 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen (CID 161039216) is 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen.
What is the SMILES notation for 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen?
The canonical SMILES for 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen is C#Cc1cnc(-c2ccc(CC#N)cc2)nc1Nc1cc(C2CC2)[nH]n1.[H][H].
What is the InChIKey of 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen?
The InChIKey is UAQXCMKBWZXTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6.H2/c1-2-14-12-22-19(16-5-3-13(4-6-16)9-10-21)24-20(14)23-18-11-17(25-26-18)15-7-8-15;/h1,3-6,11-12,15H,7-9H2,(H2,22,23,24,25,26);1H.
What are the key properties of 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen?
2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen has a molecular weight of 342.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen is sourced from PubChem (CID 161039216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).