1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

C18H28N4O2 — CID 72912658

IUPAC1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESC[C@@H]1CN(c2cc(N3CCC(O)CC3)ncn2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C18H28N4O2/c1-13-10-22(11-18(13,24)14-3-2-4-14)17-9-16(19-12-20-17)21-7-5-15(23)6-8-21/h9,12-15,23-24H,2-8,10-11H2,1H3/t13-,18+/m1/s1
InChIKeyQNRNYZJZHWFXMR-ACJLOTCBSA-N
MW332.45 g/mol
LogP1.42
Rot. Bonds3

About 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 72912658) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID72912658
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESC[C@@H]1CN(c2cc(N3CCC(O)CC3)ncn2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C18H28N4O2/c1-13-10-22(11-18(13,24)14-3-2-4-14)17-9-16(19-12-20-17)21-7-5-15(23)6-8-21/h9,12-15,23-24H,2-8,10-11H2,1H3/t13-,18+/m1/s1
InChIKeyQNRNYZJZHWFXMR-ACJLOTCBSA-N
XLogP1.42
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol with MolForge

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Related Compounds

[1-[6-[4-[2-(Dimethylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 72144597
1-{6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol
CID 72878549
(3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinol
CID 72912051
(3R*,4S*)-3,4-dimethyl-1-[6-(4-morpholinyl)-4-pyrimidinyl]-4-piperidinol
CID 72915704
(3S)-1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95400903
3-Ethoxy-7-(6-morpholin-4-ylpyrimidin-4-yl)-7-azaspiro[3.5]nonan-1-ol
CID 121534665
1-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 136583774
1-[1-[6-(3-Fluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 132386696
1-{2-[{[1-(Hydroxymethyl)cyclopentyl]methyl}(methyl)amino]pyrimidin-4-yl}piperidin-3-ol
CID 50953863
1-(2-{methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
CID 50959323
1-[2-(1-Oxa-8-azaspiro[4.5]dec-8-yl)-4-pyrimidinyl]-3-pyrrolidinol
CID 56861463
(3R*,4R*)-1-[2-amino-6-(4-morpholinyl)-4-pyrimidinyl]-3-isopropyl-4-methyl-3-pyrrolidinol
CID 72853943

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (CID 72912658) is 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is C[C@@H]1CN(c2cc(N3CCC(O)CC3)ncn2)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is QNRNYZJZHWFXMR-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-10-22(11-18(13,24)14-3-2-4-14)17-9-16(19-12-20-17)21-7-5-15(23)6-8-21/h9,12-15,23-24H,2-8,10-11H2,1H3/t13-,18+/m1/s1.
What are the key properties of 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 332.45 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 72912658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).