2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid

C34H30N4O2 — CID 69410545

IUPAC2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C1(c2ccnc(NCCc3ccccc3)n2)CCCc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C34H30N4O2/c39-32(40)28-14-8-20-35-31(28)34(30-18-22-37-33(38-30)36-21-17-24-9-3-1-4-10-24)19-7-13-26-15-16-27(23-29(26)34)25-11-5-2-6-12-25/h1-6,8-12,14-16,18,20,22-23H,7,13,17,19,21H2,(H,39,40)(H,36,37,38)
InChIKeyGYPRJIPRXHHPOG-UHFFFAOYSA-N
MW526.64 g/mol
LogP6.56
Rot. Bonds8

About 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid

2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid (PubChem CID 69410545) has the molecular formula C34H30N4O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid
PubChem CID69410545
Molecular FormulaC34H30N4O2
Molecular Weight526.64 g/mol
Exact Mass526.24
IUPAC Name2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C1(c2ccnc(NCCc3ccccc3)n2)CCCc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C34H30N4O2/c39-32(40)28-14-8-20-35-31(28)34(30-18-22-37-33(38-30)36-21-17-24-9-3-1-4-10-24)19-7-13-26-15-16-27(23-29(26)34)25-11-5-2-6-12-25/h1-6,8-12,14-16,18,20,22-23H,7,13,17,19,21H2,(H,39,40)(H,36,37,38)
InChIKeyGYPRJIPRXHHPOG-UHFFFAOYSA-N
XLogP6.56
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid (CID 69410545) is 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1C1(c2ccnc(NCCc3ccccc3)n2)CCCc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid?
The InChIKey is GYPRJIPRXHHPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2/c39-32(40)28-14-8-20-35-31(28)34(30-18-22-37-33(38-30)36-21-17-24-9-3-1-4-10-24)19-7-13-26-15-16-27(23-29(26)34)25-11-5-2-6-12-25/h1-6,8-12,14-16,18,20,22-23H,7,13,17,19,21H2,(H,39,40)(H,36,37,38).
What are the key properties of 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid?
2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid has a molecular weight of 526.64 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-phenyl-1-[2-(2-phenylethylamino)pyrimidin-4-yl]-3,4-dihydro-2H-naphthalen-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69410545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).