4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine

C17H23N7O2S — CID 170542218

IUPAC4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
SMILES[2H]c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c2c1nnn2C(C)C
InChIInChI=1S/C17H23N7O2S/c1-11(2)24-16-14(21-22-24)5-4-12-10-18-17(20-15(12)16)19-13-6-8-23(9-7-13)27(3,25)26/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,19,20)/i5D
InChIKeyMRPVMOCAEFVNTQ-UICOGKGYSA-N
MW390.49 g/mol
LogP1.79
Rot. Bonds4

About 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine

4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine (PubChem CID 170542218) has the molecular formula C17H23N7O2S and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine.

Molecular Properties

Compound Name4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
PubChem CID170542218
Molecular FormulaC17H23N7O2S
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Name4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
SMILES[2H]c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c2c1nnn2C(C)C
InChIInChI=1S/C17H23N7O2S/c1-11(2)24-16-14(21-22-24)5-4-12-10-18-17(20-15(12)16)19-13-6-8-23(9-7-13)27(3,25)26/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,19,20)/i5D
InChIKeyMRPVMOCAEFVNTQ-UICOGKGYSA-N
XLogP1.79
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine
CID 170739896
N-(1-methylsulfonylpiperidin-4-yl)-8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-2-amine
CID 170740105
N-(1-cyclopropylsulfonylpiperidin-4-yl)-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine
CID 167088730
8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740084
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol
CID 170739922
3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 90390056

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
The IUPAC name of 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine (CID 170542218) is 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine.
What is the SMILES notation for 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
The canonical SMILES for 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine is [2H]c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c2c1nnn2C(C)C.
What is the InChIKey of 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
The InChIKey is MRPVMOCAEFVNTQ-UICOGKGYSA-N. The full InChI is InChI=1S/C17H23N7O2S/c1-11(2)24-16-14(21-22-24)5-4-12-10-18-17(20-15(12)16)19-13-6-8-23(9-7-13)27(3,25)26/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,19,20)/i5D.
What are the key properties of 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine has a molecular weight of 390.49 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine is sourced from PubChem (CID 170542218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).