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

C19H32N4O2 — CID 72837645

IUPAC1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCC(C)c1ncc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C19H32N4O2/c1-14(2)19-20-7-15(8-21-19)9-23-11-16(17(12-23)13-24)10-22-5-3-18(25)4-6-22/h7-8,14,16-18,24-25H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyDGPSUXLYRFSRPA-IAGOWNOFSA-N
MW348.49 g/mol
LogP1.10
Rot. Bonds6

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

1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 72837645) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 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-ol.

Molecular Properties

Compound Name1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID72837645
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCC(C)c1ncc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C19H32N4O2/c1-14(2)19-20-7-15(8-21-19)9-23-11-16(17(12-23)13-24)10-22-5-3-18(25)4-6-22/h7-8,14,16-18,24-25H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyDGPSUXLYRFSRPA-IAGOWNOFSA-N
XLogP1.10
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.10
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-ol?
The IUPAC name of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 72837645) is 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol.
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-ol?
The canonical SMILES for 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol is CC(C)c1ncc(CN2C[C@@H](CN3CCC(O)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-ol?
The InChIKey is DGPSUXLYRFSRPA-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14(2)19-20-7-15(8-21-19)9-23-11-16(17(12-23)13-24)10-22-5-3-18(25)4-6-22/h7-8,14,16-18,24-25H,3-6,9-13H2,1-2H3/t16-,17-/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-ol?
1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 348.49 g/mol, XLogP of 1.10, 6 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-ol is sourced from PubChem (CID 72837645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).