1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C20H28N6O2 — CID 91922278

IUPAC1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC3(CC2)CN(c2ccncn2)CC3CO)c1
InChIInChI=1S/C20H28N6O2/c1-16-10-23-26(11-16)7-3-19(28)24-8-4-20(5-9-24)14-25(12-17(20)13-27)18-2-6-21-15-22-18/h2,6,10-11,15,17,27H,3-5,7-9,12-14H2,1H3
InChIKeyQJRGLODZOIEBKU-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.11
Rot. Bonds5

About 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 91922278) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID91922278
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC3(CC2)CN(c2ccncn2)CC3CO)c1
InChIInChI=1S/C20H28N6O2/c1-16-10-23-26(11-16)7-3-19(28)24-8-4-20(5-9-24)14-25(12-17(20)13-27)18-2-6-21-15-22-18/h2,6,10-11,15,17,27H,3-5,7-9,12-14H2,1H3
InChIKeyQJRGLODZOIEBKU-UHFFFAOYSA-N
XLogP1.11
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 91922278) is 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2CCC3(CC2)CN(c2ccncn2)CC3CO)c1.
What is the InChIKey of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is QJRGLODZOIEBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-16-10-23-26(11-16)7-3-19(28)24-8-4-20(5-9-24)14-25(12-17(20)13-27)18-2-6-21-15-22-18/h2,6,10-11,15,17,27H,3-5,7-9,12-14H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 384.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 91922278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).