1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol

C22H30N4O2 — CID 72841138

IUPAC1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCc1cc(N2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O2/c1-16-11-21(24-22(23-16)17-5-3-2-4-6-17)26-13-18(19(14-26)15-27)12-25-9-7-20(28)8-10-25/h2-6,11,18-20,27-28H,7-10,12-15H2,1H3/t18-,19-/m1/s1
InChIKeyRUAGPMHBXULNOU-RTBURBONSA-N
MW382.51 g/mol
LogP1.95
Rot. Bonds5

About 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol

1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 72841138) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID72841138
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCc1cc(N2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O2/c1-16-11-21(24-22(23-16)17-5-3-2-4-6-17)26-13-18(19(14-26)15-27)12-25-9-7-20(28)8-10-25/h2-6,11,18-20,27-28H,7-10,12-15H2,1H3/t18-,19-/m1/s1
InChIKeyRUAGPMHBXULNOU-RTBURBONSA-N
XLogP1.95
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol 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 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 72841138) is 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol is Cc1cc(N2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)nc(-c2ccccc2)n1.
What is the InChIKey of 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The InChIKey is RUAGPMHBXULNOU-RTBURBONSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-11-21(24-22(23-16)17-5-3-2-4-6-17)26-13-18(19(14-26)15-27)12-25-9-7-20(28)8-10-25/h2-6,11,18-20,27-28H,7-10,12-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 382.51 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 72841138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).