2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

C20H17ClN8O — CID 24752754

IUPAC2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2ccnc(NCCc3cnc[nH]3)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C20H17ClN8O/c21-14-7-13(8-16(30)9-14)19-17(11-29(28-19)6-3-22)18-2-5-25-20(27-18)24-4-1-15-10-23-12-26-15/h2,5,7-12,30H,1,4,6H2,(H,23,26)(H,24,25,27)
InChIKeySWKWJWLBAJDORP-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.27
Rot. Bonds7

About 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 24752754) has the molecular formula C20H17ClN8O and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID24752754
Molecular FormulaC20H17ClN8O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2ccnc(NCCc3cnc[nH]3)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C20H17ClN8O/c21-14-7-13(8-16(30)9-14)19-17(11-29(28-19)6-3-22)18-2-5-25-20(27-18)24-4-1-15-10-23-12-26-15/h2,5,7-12,30H,1,4,6H2,(H,23,26)(H,24,25,27)
InChIKeySWKWJWLBAJDORP-UHFFFAOYSA-N
XLogP3.27
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 24752754) is 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2ccnc(NCCc3cnc[nH]3)n2)c(-c2cc(O)cc(Cl)c2)n1.
What is the InChIKey of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is SWKWJWLBAJDORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O/c21-14-7-13(8-16(30)9-14)19-17(11-29(28-19)6-3-22)18-2-5-25-20(27-18)24-4-1-15-10-23-12-26-15/h2,5,7-12,30H,1,4,6H2,(H,23,26)(H,24,25,27).
What are the key properties of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 420.86 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 24752754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).