4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide

C27H25FN4O2 — CID 53078307

IUPAC4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2ccc(Nc3ccnc(-c4cccc(F)c4)n3)cc2)cc1
InChIInChI=1S/C27H25FN4O2/c1-2-16-34-24-12-6-19(7-13-24)18-30-27(33)20-8-10-23(11-9-20)31-25-14-15-29-26(32-25)21-4-3-5-22(28)17-21/h3-15,17H,2,16,18H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyRPGWYIDLSPPVHO-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.75
Rot. Bonds9

About 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide

4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide (PubChem CID 53078307) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
PubChem CID53078307
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2ccc(Nc3ccnc(-c4cccc(F)c4)n3)cc2)cc1
InChIInChI=1S/C27H25FN4O2/c1-2-16-34-24-12-6-19(7-13-24)18-30-27(33)20-8-10-23(11-9-20)31-25-14-15-29-26(32-25)21-4-3-5-22(28)17-21/h3-15,17H,2,16,18H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyRPGWYIDLSPPVHO-UHFFFAOYSA-N
XLogP5.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53078308
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 46331193
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53078315
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53078203
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 53078296
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53078306
N-[(4-methoxyphenyl)methyl]-3-[[2-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46331135
N-[(4-fluorophenyl)methyl]-3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331192
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 53078145
4-propoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6459003
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069972

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide (CID 53078307) is 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide is CCCOc1ccc(CNC(=O)c2ccc(Nc3ccnc(-c4cccc(F)c4)n3)cc2)cc1.
What is the InChIKey of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The InChIKey is RPGWYIDLSPPVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-2-16-34-24-12-6-19(7-13-24)18-30-27(33)20-8-10-23(11-9-20)31-25-14-15-29-26(32-25)21-4-3-5-22(28)17-21/h3-15,17H,2,16,18H2,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide has a molecular weight of 456.52 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 53078307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).