1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

C21H30N6O2S — CID 134709074

IUPAC1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESCc1ccc(-c2ccnc(N3CCCN(S(=O)(=O)N4CCCCC4)CC3)n2)c(C)n1
InChIInChI=1S/C21H30N6O2S/c1-17-7-8-19(18(2)23-17)20-9-10-22-21(24-20)25-11-6-14-27(16-15-25)30(28,29)26-12-4-3-5-13-26/h7-10H,3-6,11-16H2,1-2H3
InChIKeyROCQHVOWKOPYGH-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (PubChem CID 134709074) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
PubChem CID134709074
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESCc1ccc(-c2ccnc(N3CCCN(S(=O)(=O)N4CCCCC4)CC3)n2)c(C)n1
InChIInChI=1S/C21H30N6O2S/c1-17-7-8-19(18(2)23-17)20-9-10-22-21(24-20)25-11-6-14-27(16-15-25)30(28,29)26-12-4-3-5-13-26/h7-10H,3-6,11-16H2,1-2H3
InChIKeyROCQHVOWKOPYGH-UHFFFAOYSA-N
XLogP2.40
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane with MolForge

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Related Compounds

2-[4-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]-N-ethylacetamide
CID 56875539
N-[1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidin-2-amine
CID 56872592
1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
CID 163318592
4-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 122344638
1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
CID 72893326
ethane;4-methyl-2-pyrrolidin-1-ylpyrimidine
CID 178079017
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
5-[[1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138379695
5-[1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 134706824
1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
CID 72904735
(3S,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-propan-2-yloxypyrrolidin-3-ol
CID 56881296
(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572485

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (CID 134709074) is 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is Cc1ccc(-c2ccnc(N3CCCN(S(=O)(=O)N4CCCCC4)CC3)n2)c(C)n1.
What is the InChIKey of 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is ROCQHVOWKOPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-17-7-8-19(18(2)23-17)20-9-10-22-21(24-20)25-11-6-14-27(16-15-25)30(28,29)26-12-4-3-5-13-26/h7-10H,3-6,11-16H2,1-2H3.
What are the key properties of 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 430.58 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 134709074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).