5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C25H24ClN7 — CID 52950603

IUPAC5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
InChIInChI=1S/C25H24ClN7/c1-15-9-10-32(31-15)21-8-6-18(26)12-19(21)23-30-20-11-16(17-13-28-24(27)29-14-17)5-7-22(20)33(23)25(2,3)4/h5-14H,1-4H3,(H2,27,28,29)
InChIKeyPZHOIMQJPKQMMX-UHFFFAOYSA-N
MW457.97 g/mol
LogP5.65
Rot. Bonds3

About 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 52950603) has the molecular formula C25H24ClN7 and a molecular weight of 457.97 g/mol. Its IUPAC name is 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID52950603
Molecular FormulaC25H24ClN7
Molecular Weight457.97 g/mol
Exact Mass457.18
IUPAC Name5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
InChIInChI=1S/C25H24ClN7/c1-15-9-10-32(31-15)21-8-6-18(26)12-19(21)23-30-20-11-16(17-13-28-24(27)29-14-17)5-7-22(20)33(23)25(2,3)4/h5-14H,1-4H3,(H2,27,28,29)
InChIKeyPZHOIMQJPKQMMX-UHFFFAOYSA-N
XLogP5.65
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.97
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 52950603) is 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is Cc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.
What is the InChIKey of 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is PZHOIMQJPKQMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7/c1-15-9-10-32(31-15)21-8-6-18(26)12-19(21)23-30-20-11-16(17-13-28-24(27)29-14-17)5-7-22(20)33(23)25(2,3)4/h5-14H,1-4H3,(H2,27,28,29).
What are the key properties of 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 457.97 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 52950603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).