3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one

C26H36N6O3 — CID 139370444

IUPAC3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one
SMILESCNc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C26H36N6O3/c1-27-22-15-23(33)31(19-29-22)18-26(35)11-13-30(17-25(26)9-5-6-10-25)24(34)32-14-12-28-16-21(32)20-7-3-2-4-8-20/h2-4,7-8,15,19,21,27-28,35H,5-6,9-14,16-18H2,1H3/t21-,26+/m0/s1
InChIKeyRSPXYMAZOCCMNF-HFZDXXHNSA-N
MW480.61 g/mol
LogP2.05
Rot. Bonds4

About 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one

3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one (PubChem CID 139370444) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one
PubChem CID139370444
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one
SMILESCNc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C26H36N6O3/c1-27-22-15-23(33)31(19-29-22)18-26(35)11-13-30(17-25(26)9-5-6-10-25)24(34)32-14-12-28-16-21(32)20-7-3-2-4-8-20/h2-4,7-8,15,19,21,27-28,35H,5-6,9-14,16-18H2,1H3/t21-,26+/m0/s1
InChIKeyRSPXYMAZOCCMNF-HFZDXXHNSA-N
XLogP2.05
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one (CID 139370444) is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one is CNc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one?
The InChIKey is RSPXYMAZOCCMNF-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-27-22-15-23(33)31(19-29-22)18-26(35)11-13-30(17-25(26)9-5-6-10-25)24(34)32-14-12-28-16-21(32)20-7-3-2-4-8-20/h2-4,7-8,15,19,21,27-28,35H,5-6,9-14,16-18H2,1H3/t21-,26+/m0/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one has a molecular weight of 480.61 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 139370444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).