1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H26N6O — CID 130271674

About 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130271674) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 130271674
• Molecular Formula: C26H26N6O
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.22
• IUPAC Name: 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CC=N[C@H](CC2CC2)C1
• InChI: InChI=1S/C26H26N6O/c27-25-23-24(18-8-10-22(11-9-18)33-21-4-2-1-3-5-21)31-32(26(23)30-16-29-25)20-12-13-28-19(15-20)14-17-6-7-17/h1-5,8-11,13,16-17,19-20H,6-7,12,14-15H2,(H2,27,29,30)/t19-,20?/m1/s1
• InChIKey: ACRCCTBWWNCXGV-FIWHBWSRSA-N
• XLogP: 5.44
• TPSA: 91.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130271674) is 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CC=N[C@H](CC2CC2)C1.

What is the InChIKey of 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ACRCCTBWWNCXGV-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H26N6O/c27-25-23-24(18-8-10-22(11-9-18)33-21-4-2-1-3-5-21)31-32(26(23)30-16-29-25)20-12-13-28-19(15-20)14-17-6-7-17/h1-5,8-11,13,16-17,19-20H,6-7,12,14-15H2,(H2,27,29,30)/t19-,20?/m1/s1.

What are the key properties of 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 438.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130271674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).