2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile

C19H20N8 — CID 23624249

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
InChIKeyMFMSRHREFZCFSN-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.67
Rot. Bonds7

About 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile (PubChem CID 23624249) has the molecular formula C19H20N8 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
PubChem CID23624249
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
InChIKeyMFMSRHREFZCFSN-UHFFFAOYSA-N
XLogP3.67
TPSA114.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile (CID 23624249) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile is CNc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is MFMSRHREFZCFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27).
What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile?
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 360.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 23624249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).