N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine

C29H34N8O — CID 162652232

About N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 162652232) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 162652232
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine
• SMILES: COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4CCCC5)n3)cc2)CC1
• InChI: InChI=1S/C29H34N8O/c1-38-20-19-35-15-17-36(18-16-35)24-9-7-23(8-10-24)32-29-31-13-11-25(33-29)27-26-6-2-3-14-37(26)34-28(27)22-5-4-12-30-21-22/h4-5,7-13,21H,2-3,6,14-20H2,1H3,(H,31,32,33)
• InChIKey: QTCKKBVCNODAKT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine (CID 162652232) is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine is COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4CCCC5)n3)cc2)CC1.

What is the InChIKey of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is QTCKKBVCNODAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-38-20-19-35-15-17-36(18-16-35)24-9-7-23(8-10-24)32-29-31-13-11-25(33-29)27-26-6-2-3-14-37(26)34-28(27)22-5-4-12-30-21-22/h4-5,7-13,21H,2-3,6,14-20H2,1H3,(H,31,32,33).

What are the key properties of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine?

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 510.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 162652232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).