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

C19H19N7 — CID 45111335

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C19H19N7/c1-12-10-17(23-18-11-16(25-26-18)14-4-5-14)24-19(21-12)22-15-6-2-13(3-7-15)8-9-20/h2-3,6-7,10-11,14H,4-5,8H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyWMBYJVXSANGBLN-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.94
Rot. Bonds6

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

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile (PubChem CID 45111335) has the molecular formula C19H19N7 and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
PubChem CID45111335
Molecular FormulaC19H19N7
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C19H19N7/c1-12-10-17(23-18-11-16(25-26-18)14-4-5-14)24-19(21-12)22-15-6-2-13(3-7-15)8-9-20/h2-3,6-7,10-11,14H,4-5,8H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyWMBYJVXSANGBLN-UHFFFAOYSA-N
XLogP3.94
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile (CID 45111335) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile is Cc1cc(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-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is WMBYJVXSANGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7/c1-12-10-17(23-18-11-16(25-26-18)14-4-5-14)24-19(21-12)22-15-6-2-13(3-7-15)8-9-20/h2-3,6-7,10-11,14H,4-5,8H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 45111335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).