[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

C20H34N4O2 — CID 72898436

IUPAC[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCC(C)c1ncc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C20H34N4O2/c1-15(2)20-21-7-17(8-22-20)9-24-11-18(19(12-24)14-26)10-23-5-3-16(13-25)4-6-23/h7-8,15-16,18-19,25-26H,3-6,9-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyDROMDGNCDJZUMI-RTBURBONSA-N
MW362.52 g/mol
LogP1.34
Rot. Bonds7

About [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (PubChem CID 72898436) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
PubChem CID72898436
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCC(C)c1ncc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C20H34N4O2/c1-15(2)20-21-7-17(8-22-20)9-24-11-18(19(12-24)14-26)10-23-5-3-16(13-25)4-6-23/h7-8,15-16,18-19,25-26H,3-6,9-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyDROMDGNCDJZUMI-RTBURBONSA-N
XLogP1.34
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (CID 72898436) is [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is CC(C)c1ncc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)cn1.
What is the InChIKey of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is DROMDGNCDJZUMI-RTBURBONSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-15(2)20-21-7-17(8-22-20)9-24-11-18(19(12-24)14-26)10-23-5-3-16(13-25)4-6-23/h7-8,15-16,18-19,25-26H,3-6,9-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 362.52 g/mol, XLogP of 1.34, 7 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-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 72898436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).