6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one

C25H36N6O3 — CID 155903659

IUPAC6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
SMILESCc1nn(C)cc1NC1CC(=O)N(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)CN1
InChIInChI=1S/C25H36N6O3/c1-18(20-7-5-4-6-8-20)13-23(32)30-11-9-25(34,10-12-30)16-31-17-26-22(14-24(31)33)27-21-15-29(3)28-19(21)2/h4-8,15,18,22,26-27,34H,9-14,16-17H2,1-3H3/t18-,22?/m1/s1
InChIKeyKRIHZVUHQGZICF-ZZWBGTBQSA-N
MW468.60 g/mol
LogP1.79
Rot. Bonds7

About 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one

6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one (PubChem CID 155903659) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
PubChem CID155903659
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
SMILESCc1nn(C)cc1NC1CC(=O)N(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)CN1
InChIInChI=1S/C25H36N6O3/c1-18(20-7-5-4-6-8-20)13-23(32)30-11-9-25(34,10-12-30)16-31-17-26-22(14-24(31)33)27-21-15-29(3)28-19(21)2/h4-8,15,18,22,26-27,34H,9-14,16-17H2,1-3H3/t18-,22?/m1/s1
InChIKeyKRIHZVUHQGZICF-ZZWBGTBQSA-N
XLogP1.79
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one with MolForge

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Launch Full Analysis

Related Compounds

US11807646, Example 328
CID 139375491
US11053213, Example 9
CID 134218629
3,5-Dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
CID 126842528
US10766903, Example 40
CID 155903607
US10766903, Example 41
CID 155903608
[(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200249
(R)-1-(3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-3-methylurea
CID 169489966
N-(1,3-dimethylpyrazol-4-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 92634156
5-[6-(1-methylpyrazol-4-yl)-5-(2-phenylethylamino)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 178301035
1-{[4-(4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-4-piperidinol
CID 118758478
1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one
CID 159462890
US10766903, Example 34
CID 134451279

Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
The IUPAC name of 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one (CID 155903659) is 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
The canonical SMILES for 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one is Cc1nn(C)cc1NC1CC(=O)N(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)CN1.
What is the InChIKey of 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
The InChIKey is KRIHZVUHQGZICF-ZZWBGTBQSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-18(20-7-5-4-6-8-20)13-23(32)30-11-9-25(34,10-12-30)16-31-17-26-22(14-24(31)33)27-21-15-29(3)28-19(21)2/h4-8,15,18,22,26-27,34H,9-14,16-17H2,1-3H3/t18-,22?/m1/s1.
What are the key properties of 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one?
6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one has a molecular weight of 468.60 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dimethylpyrazol-4-yl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one is sourced from PubChem (CID 155903659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).