N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen

C31H39N9O — CID 142395373

About N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen

N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen (PubChem CID 142395373) has the molecular formula C31H39N9O and a molecular weight of 553.72 g/mol. Its IUPAC name is N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen
• PubChem CID: 142395373
• Molecular Formula: C31H39N9O
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.33
• IUPAC Name: N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen
• SMILES: CN1CCCC1CN1CCN(c2ccc(Nc3nccc(-c4cn(C5COC5)nc4-c4cccnc4)n3)cc2)CC1.[H][H]
• InChI: InChI=1S/C31H37N9O.H2/c1-37-13-3-5-26(37)19-38-14-16-39(17-15-38)25-8-6-24(7-9-25)34-31-33-12-10-29(35-31)28-20-40(27-21-41-22-27)36-30(28)23-4-2-11-32-18-23;/h2,4,6-12,18,20,26-27H,3,5,13-17,19,21-22H2,1H3,(H,33,34,35);1H
• InChIKey: CLBJULLYLTXCCQ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen?

The IUPAC name of N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen (CID 142395373) is N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen.

What is the SMILES notation for N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen?

The canonical SMILES for N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen is CN1CCCC1CN1CCN(c2ccc(Nc3nccc(-c4cn(C5COC5)nc4-c4cccnc4)n3)cc2)CC1.[H][H].

What is the InChIKey of N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen?

The InChIKey is CLBJULLYLTXCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O.H2/c1-37-13-3-5-26(37)19-38-14-16-39(17-15-38)25-8-6-24(7-9-25)34-31-33-12-10-29(35-31)28-20-40(27-21-41-22-27)36-30(28)23-4-2-11-32-18-23;/h2,4,6-12,18,20,26-27H,3,5,13-17,19,21-22H2,1H3,(H,33,34,35);1H.

What are the key properties of N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen?

N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen has a molecular weight of 553.72 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen is sourced from PubChem (CID 142395373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).