(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

C28H25N3O2S — CID 135340023

IUPAC(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCC(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12
InChIInChI=1S/C28H25N3O2S/c1-17(2)25-23(21-14-8-12-19-11-6-7-13-20(19)21)24-26(29-16-30-27(24)34-25)31-22(28(32)33)15-18-9-4-3-5-10-18/h3-14,16-17,22H,15H2,1-2H3,(H,32,33)(H,29,30,31)/t22-/m1/s1
InChIKeyQVRAKBVFWHSJIC-JOCHJYFZSA-N
MW467.59 g/mol
LogP6.74
Rot. Bonds7

About (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 135340023) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID135340023
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCC(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12
InChIInChI=1S/C28H25N3O2S/c1-17(2)25-23(21-14-8-12-19-11-6-7-13-20(19)21)24-26(29-16-30-27(24)34-25)31-22(28(32)33)15-18-9-4-3-5-10-18/h3-14,16-17,22H,15H2,1-2H3,(H,32,33)(H,29,30,31)/t22-/m1/s1
InChIKeyQVRAKBVFWHSJIC-JOCHJYFZSA-N
XLogP6.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 135340023) is (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is CC(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12.
What is the InChIKey of (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is QVRAKBVFWHSJIC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-17(2)25-23(21-14-8-12-19-11-6-7-13-20(19)21)24-26(29-16-30-27(24)34-25)31-22(28(32)33)15-18-9-4-3-5-10-18/h3-14,16-17,22H,15H2,1-2H3,(H,32,33)(H,29,30,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 467.59 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135340023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).