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

C21H30N6O — CID 70788915

IUPAC[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(Cc3cnc(-c4ccccn4)nc3)C[C@@H]2CO)CC1
InChIInChI=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
InChIKeyNYNSCOBVIFNVRW-RTBURBONSA-N
MW382.51 g/mol
LogP0.83
Rot. Bonds6

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 CID70788915
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(Cc3cnc(-c4ccccn4)nc3)C[C@@H]2CO)CC1
InChIInChI=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
InChIKeyNYNSCOBVIFNVRW-RTBURBONSA-N
XLogP0.83
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).