4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine

C23H20ClF2N7O — CID 166101588

IUPAC4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(COc3ncccn3)ccc2C2CC2)n1
InChIInChI=1S/C23H20ClF2N7O/c24-19-10-18(30-22(27)31-19)20-16(11-33(32-20)21(25)26)9-15-8-13(2-5-17(15)14-3-4-14)12-34-23-28-6-1-7-29-23/h1-2,5-8,10-11,14,21H,3-4,9,12H2,(H2,27,30,31)
InChIKeyRQBUIVUGGIMTJM-UHFFFAOYSA-N
MW483.91 g/mol
LogP4.81
Rot. Bonds8

About 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101588) has the molecular formula C23H20ClF2N7O and a molecular weight of 483.91 g/mol. Its IUPAC name is 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101588
Molecular FormulaC23H20ClF2N7O
Molecular Weight483.91 g/mol
Exact Mass483.14
IUPAC Name4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(COc3ncccn3)ccc2C2CC2)n1
InChIInChI=1S/C23H20ClF2N7O/c24-19-10-18(30-22(27)31-19)20-16(11-33(32-20)21(25)26)9-15-8-13(2-5-17(15)14-3-4-14)12-34-23-28-6-1-7-29-23/h1-2,5-8,10-11,14,21H,3-4,9,12H2,(H2,27,30,31)
InChIKeyRQBUIVUGGIMTJM-UHFFFAOYSA-N
XLogP4.81
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine (CID 166101588) is 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(COc3ncccn3)ccc2C2CC2)n1.
What is the InChIKey of 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is RQBUIVUGGIMTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N7O/c24-19-10-18(30-22(27)31-19)20-16(11-33(32-20)21(25)26)9-15-8-13(2-5-17(15)14-3-4-14)12-34-23-28-6-1-7-29-23/h1-2,5-8,10-11,14,21H,3-4,9,12H2,(H2,27,30,31).
What are the key properties of 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 483.91 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).