5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine

C23H18F3N7O — CID 67408018

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine
SMILESCc1noc(C)c1-c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C23H18F3N7O/c1-10-18(11(2)34-32-10)19-21(27)29-23(30-22(19)28)33-17-6-4-3-5-12(17)16(31-33)9-13-14(24)7-8-15(25)20(13)26/h3-8H,9H2,1-2H3,(H4,27,28,29,30)
InChIKeyRONZZHHXWCWDRT-UHFFFAOYSA-N
MW465.44 g/mol
LogP4.26
Rot. Bonds4

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine

5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine (PubChem CID 67408018) has the molecular formula C23H18F3N7O and a molecular weight of 465.44 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine
PubChem CID67408018
Molecular FormulaC23H18F3N7O
Molecular Weight465.44 g/mol
Exact Mass465.15
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine
SMILESCc1noc(C)c1-c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C23H18F3N7O/c1-10-18(11(2)34-32-10)19-21(27)29-23(30-22(19)28)33-17-6-4-3-5-12(17)16(31-33)9-13-14(24)7-8-15(25)20(13)26/h3-8H,9H2,1-2H3,(H4,27,28,29,30)
InChIKeyRONZZHHXWCWDRT-UHFFFAOYSA-N
XLogP4.26
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine (CID 67408018) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine is Cc1noc(C)c1-c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine?
The InChIKey is RONZZHHXWCWDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O/c1-10-18(11(2)34-32-10)19-21(27)29-23(30-22(19)28)33-17-6-4-3-5-12(17)16(31-33)9-13-14(24)7-8-15(25)20(13)26/h3-8H,9H2,1-2H3,(H4,27,28,29,30).
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine has a molecular weight of 465.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 67408018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).