[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

C21H30N6O — CID 70788915

About [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70788915) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• PubChem CID: 70788915
• Molecular Formula: C21H30N6O
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.25
• IUPAC Name: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• SMILES: CN1CCN(C[C@@H]2CN(Cc3cnc(-c4ccccn4)nc3)C[C@@H]2CO)CC1
• InChI: InChI=1S/C21H30N6O/c1-25-6-8-26(9-7-25)13-18-14-27(15-19(18)16-28)12-17-10-23-21(24-11-17)20-4-2-3-5-22-20/h2-5,10-11,18-19,28H,6-9,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: NYNSCOBVIFNVRW-RTBURBONSA-N
• XLogP: 0.83
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?

The IUPAC name of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (CID 70788915) is [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.

What is the SMILES notation for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?

The canonical SMILES for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is CN1CCN(C[C@@H]2CN(Cc3cnc(-c4ccccn4)nc3)C[C@@H]2CO)CC1.

What is the InChIKey of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?

The InChIKey is NYNSCOBVIFNVRW-RTBURBONSA-N. The full InChI is InChI=1S/C21H30N6O/c1-25-6-8-26(9-7-25)13-18-14-27(15-19(18)16-28)12-17-10-23-21(24-11-17)20-4-2-3-5-22-20/h2-5,10-11,18-19,28H,6-9,12-16H2,1H3/t18-,19-/m1/s1.

What are the key properties of [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?

[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 382.51 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70788915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).