3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid

C25H29FN4O2 — CID 70212913

IUPAC3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid
SMILESCN(c1ccc(CN)cc1)c1nccc(C(CC(=O)O)(c2ccc(F)cc2)C(C)(C)C)n1
InChIInChI=1S/C25H29FN4O2/c1-24(2,3)25(15-22(31)32,18-7-9-19(26)10-8-18)21-13-14-28-23(29-21)30(4)20-11-5-17(16-27)6-12-20/h5-14H,15-16,27H2,1-4H3,(H,31,32)
InChIKeyNNEHWLZQQMNXMH-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.65
Rot. Bonds7

About 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid

3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid (PubChem CID 70212913) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid
PubChem CID70212913
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid
SMILESCN(c1ccc(CN)cc1)c1nccc(C(CC(=O)O)(c2ccc(F)cc2)C(C)(C)C)n1
InChIInChI=1S/C25H29FN4O2/c1-24(2,3)25(15-22(31)32,18-7-9-19(26)10-8-18)21-13-14-28-23(29-21)30(4)20-11-5-17(16-27)6-12-20/h5-14H,15-16,27H2,1-4H3,(H,31,32)
InChIKeyNNEHWLZQQMNXMH-UHFFFAOYSA-N
XLogP4.65
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid (CID 70212913) is 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid is CN(c1ccc(CN)cc1)c1nccc(C(CC(=O)O)(c2ccc(F)cc2)C(C)(C)C)n1.
What is the InChIKey of 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid?
The InChIKey is NNEHWLZQQMNXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-24(2,3)25(15-22(31)32,18-7-9-19(26)10-8-18)21-13-14-28-23(29-21)30(4)20-11-5-17(16-27)6-12-20/h5-14H,15-16,27H2,1-4H3,(H,31,32).
What are the key properties of 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid?
3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(aminomethyl)-N-methylanilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70212913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).