2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid

C27H26FN3O2 — CID 135381170

IUPAC2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)cc(F)c1C(=O)O
InChIInChI=1S/C27H26FN3O2/c1-3-6-20-13-21(14-23(28)26(20)27(32)33)24-15-25(31-16-30-24)29-12-11-18-9-10-19-7-4-5-8-22(19)17(18)2/h4-5,7-10,13-16H,3,6,11-12H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyJYQSPWXBVLOMHZ-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.05
Rot. Bonds8

About 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid

2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid (PubChem CID 135381170) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid
PubChem CID135381170
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)cc(F)c1C(=O)O
InChIInChI=1S/C27H26FN3O2/c1-3-6-20-13-21(14-23(28)26(20)27(32)33)24-15-25(31-16-30-24)29-12-11-18-9-10-19-7-4-5-8-22(19)17(18)2/h4-5,7-10,13-16H,3,6,11-12H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyJYQSPWXBVLOMHZ-UHFFFAOYSA-N
XLogP6.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
The IUPAC name of 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid (CID 135381170) is 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid.
What is the SMILES notation for 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
The canonical SMILES for 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid is CCCc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)cc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
The InChIKey is JYQSPWXBVLOMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-3-6-20-13-21(14-23(28)26(20)27(32)33)24-15-25(31-16-30-24)29-12-11-18-9-10-19-7-4-5-8-22(19)17(18)2/h4-5,7-10,13-16H,3,6,11-12H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid has a molecular weight of 443.52 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid is sourced from PubChem (CID 135381170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).