1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane

C19H30N8 — CID 30921156

IUPAC1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane
SMILESCc1ncc(C)c(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)n1
InChIInChI=1S/C19H30N8/c1-15-12-21-16(2)22-19(15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25/h12,14,18,20H,3-11,13H2,1-2H3
InChIKeyBQIOMPFGOGUUTK-UHFFFAOYSA-N
MW370.51 g/mol
LogP1.32
Rot. Bonds4

About 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane

1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane (PubChem CID 30921156) has the molecular formula C19H30N8 and a molecular weight of 370.51 g/mol. Its IUPAC name is 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane
PubChem CID30921156
Molecular FormulaC19H30N8
Molecular Weight370.51 g/mol
Exact Mass370.26
IUPAC Name1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane
SMILESCc1ncc(C)c(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)n1
InChIInChI=1S/C19H30N8/c1-15-12-21-16(2)22-19(15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25/h12,14,18,20H,3-11,13H2,1-2H3
InChIKeyBQIOMPFGOGUUTK-UHFFFAOYSA-N
XLogP1.32
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 118965334
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-methyl-4-N-(1-propylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 137649371
6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-isopropylpyrimidin-4-amine
CID 46995038
N-methyl-6-[2-[[(5-methylpyrazin-2-yl)methylamino]methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 71933042
N,N,2,2-tetramethyl-3-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]propan-1-amine
CID 70757231
5-[[4-(3-Aminopropyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine;hydrochloride
CID 155563338
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
CID 144695855
2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
CID 144695861
[2-Tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium
CID 163937688
2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171778587
2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171778589
2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171778590

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane (CID 30921156) is 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane is Cc1ncc(C)c(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)n1.
What is the InChIKey of 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane?
The InChIKey is BQIOMPFGOGUUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8/c1-15-12-21-16(2)22-19(15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25/h12,14,18,20H,3-11,13H2,1-2H3.
What are the key properties of 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane?
1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane has a molecular weight of 370.51 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 30921156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).