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

C18H16ClN7 — CID 58169245

IUPAC2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C18H16ClN7/c19-14-10-21-18(22-13-5-1-11(2-6-13)7-8-20)24-17(14)23-16-9-15(25-26-16)12-3-4-12/h1-2,5-6,9-10,12H,3-4,7H2,(H3,21,22,23,24,25,26)
InChIKeyHJHJSFVXGMGJSI-UHFFFAOYSA-N
MW365.83 g/mol
LogP4.28
Rot. Bonds6

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

2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile (PubChem CID 58169245) has the molecular formula C18H16ClN7 and a molecular weight of 365.83 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
PubChem CID58169245
Molecular FormulaC18H16ClN7
Molecular Weight365.83 g/mol
Exact Mass365.12
IUPAC Name2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C18H16ClN7/c19-14-10-21-18(22-13-5-1-11(2-6-13)7-8-20)24-17(14)23-16-9-15(25-26-16)12-3-4-12/h1-2,5-6,9-10,12H,3-4,7H2,(H3,21,22,23,24,25,26)
InChIKeyHJHJSFVXGMGJSI-UHFFFAOYSA-N
XLogP4.28
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile (CID 58169245) is 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is HJHJSFVXGMGJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7/c19-14-10-21-18(22-13-5-1-11(2-6-13)7-8-20)24-17(14)23-16-9-15(25-26-16)12-3-4-12/h1-2,5-6,9-10,12H,3-4,7H2,(H3,21,22,23,24,25,26).
What are the key properties of 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile?
2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 365.83 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 58169245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).