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

C18H17N7 — CID 45111332

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)
InChIKeyYRRRHSNOXWKVDL-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.63
Rot. Bonds6

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

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile (PubChem CID 45111332) has the molecular formula C18H17N7 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
PubChem CID45111332
Molecular FormulaC18H17N7
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)
InChIKeyYRRRHSNOXWKVDL-UHFFFAOYSA-N
XLogP3.63
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.63
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]pyrimidin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile (CID 45111332) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile is N#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is YRRRHSNOXWKVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25).
What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile?
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.63, 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]pyrimidin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 45111332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).