N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide

C25H20FN7O2 — CID 68642205

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)c1
InChIInChI=1S/C25H20FN7O2/c1-15-5-4-7-16(11-15)25(34)29-21-13-28-24(30-23(21)27)20-12-22(19-9-10-35-32-19)33(31-20)14-17-6-2-3-8-18(17)26/h2-13H,14H2,1H3,(H,29,34)(H2,27,28,30)
InChIKeyCIXHWXNLZZNALC-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.33
Rot. Bonds6

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide (PubChem CID 68642205) has the molecular formula C25H20FN7O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide
PubChem CID68642205
Molecular FormulaC25H20FN7O2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)c1
InChIInChI=1S/C25H20FN7O2/c1-15-5-4-7-16(11-15)25(34)29-21-13-28-24(30-23(21)27)20-12-22(19-9-10-35-32-19)33(31-20)14-17-6-2-3-8-18(17)26/h2-13H,14H2,1H3,(H,29,34)(H2,27,28,30)
InChIKeyCIXHWXNLZZNALC-UHFFFAOYSA-N
XLogP4.33
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide (CID 68642205) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)c1.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide?
The InChIKey is CIXHWXNLZZNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2/c1-15-5-4-7-16(11-15)25(34)29-21-13-28-24(30-23(21)27)20-12-22(19-9-10-35-32-19)33(31-20)14-17-6-2-3-8-18(17)26/h2-13H,14H2,1H3,(H,29,34)(H2,27,28,30).
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide has a molecular weight of 469.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 68642205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).