4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine

C16H28N6O2S — CID 72840000

IUPAC4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCc1nc(N)nc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)c1C
InChIInChI=1S/C16H28N6O2S/c1-13-14(2)18-16(17)19-15(13)20-7-6-10-22(12-11-20)25(23,24)21-8-4-3-5-9-21/h3-12H2,1-2H3,(H2,17,18,19)
InChIKeyPAXIBFNATGRBJJ-UHFFFAOYSA-N
MW368.51 g/mol
LogP0.92
Rot. Bonds3

About 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine

4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine (PubChem CID 72840000) has the molecular formula C16H28N6O2S and a molecular weight of 368.51 g/mol. Its IUPAC name is 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
PubChem CID72840000
Molecular FormulaC16H28N6O2S
Molecular Weight368.51 g/mol
Exact Mass368.20
IUPAC Name4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCc1nc(N)nc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)c1C
InChIInChI=1S/C16H28N6O2S/c1-13-14(2)18-16(17)19-15(13)20-7-6-10-22(12-11-20)25(23,24)21-8-4-3-5-9-21/h3-12H2,1-2H3,(H2,17,18,19)
InChIKeyPAXIBFNATGRBJJ-UHFFFAOYSA-N
XLogP0.92
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine with MolForge

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Related Compounds

1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
CID 163318592
4-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 134696150
2-methyl-4-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinazoline
CID 134706927
5-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)-1,3,4-thiadiazol-2-amine
CID 146043275
5-ethyl-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 879100
methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
CID 146045344
1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
CID 39730535
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
N,N-dimethyl-3-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrazin-2-amine
CID 135118481
1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 134709074
1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane
CID 165435361
4-chloro-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25133967

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The IUPAC name of 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine (CID 72840000) is 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine is Cc1nc(N)nc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)c1C.
What is the InChIKey of 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The InChIKey is PAXIBFNATGRBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2S/c1-13-14(2)18-16(17)19-15(13)20-7-6-10-22(12-11-20)25(23,24)21-8-4-3-5-9-21/h3-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine has a molecular weight of 368.51 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 72840000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).