3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide

C25H31FN6O3 — CID 163658596

IUPAC3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide
SMILESCn1c(=O)cc(N2CCC[C@@H](NC(=O)C3CCCC(N)C3)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C25H31FN6O3/c1-30-23(33)12-22(32(25(30)35)14-18-10-19(26)8-7-17(18)13-27)31-9-3-6-21(15-31)29-24(34)16-4-2-5-20(28)11-16/h7-8,10,12,16,20-21H,2-6,9,11,14-15,28H2,1H3,(H,29,34)/t16?,20?,21-/m1/s1
InChIKeyISJYFQQYECQAHU-VYHPPPRESA-N
MW482.56 g/mol
LogP1.21
Rot. Bonds5

About 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide

3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide (PubChem CID 163658596) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide
PubChem CID163658596
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide
SMILESCn1c(=O)cc(N2CCC[C@@H](NC(=O)C3CCCC(N)C3)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C25H31FN6O3/c1-30-23(33)12-22(32(25(30)35)14-18-10-19(26)8-7-17(18)13-27)31-9-3-6-21(15-31)29-24(34)16-4-2-5-20(28)11-16/h7-8,10,12,16,20-21H,2-6,9,11,14-15,28H2,1H3,(H,29,34)/t16?,20?,21-/m1/s1
InChIKeyISJYFQQYECQAHU-VYHPPPRESA-N
XLogP1.21
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 172990412
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 157341501
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 123997296
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
CID 71300638
(2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile
CID 144867733
3-amino-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]cyclohexane-1-carboxamide
CID 119889300

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide (CID 163658596) is 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide is Cn1c(=O)cc(N2CCC[C@@H](NC(=O)C3CCCC(N)C3)C2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is ISJYFQQYECQAHU-VYHPPPRESA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-30-23(33)12-22(32(25(30)35)14-18-10-19(26)8-7-17(18)13-27)31-9-3-6-21(15-31)29-24(34)16-4-2-5-20(28)11-16/h7-8,10,12,16,20-21H,2-6,9,11,14-15,28H2,1H3,(H,29,34)/t16?,20?,21-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163658596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).