8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine

C21H30N6O2S — CID 170740084

IUPAC8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CCC(N5CCC5)C4)c3n2)CC1
InChIInChI=1S/C21H30N6O2S/c1-30(28,29)27-12-6-17(7-13-27)23-21-22-14-16-4-2-5-19(20(16)24-21)26-11-8-18(15-26)25-9-3-10-25/h2,4-5,14,17-18H,3,6-13,15H2,1H3,(H,22,23,24)
InChIKeyLKHFMGCCGBLBGW-UHFFFAOYSA-N
MW430.58 g/mol
LogP1.75
Rot. Bonds5

About 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine

8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine (PubChem CID 170740084) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine.

Molecular Properties

Compound Name8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
PubChem CID170740084
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CCC(N5CCC5)C4)c3n2)CC1
InChIInChI=1S/C21H30N6O2S/c1-30(28,29)27-12-6-17(7-13-27)23-21-22-14-16-4-2-5-19(20(16)24-21)26-11-8-18(15-26)25-9-3-10-25/h2,4-5,14,17-18H,3,6-13,15H2,1H3,(H,22,23,24)
InChIKeyLKHFMGCCGBLBGW-UHFFFAOYSA-N
XLogP1.75
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243
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
buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
CID 170739915
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol
CID 170739922
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
N-(1-methylsulfanylpiperidin-4-yl)-8-pyrrolidin-1-ylquinazolin-2-amine
CID 170740161
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
CID 170542218
6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232902

Frequently Asked Questions

What is the IUPAC name of 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine?
The IUPAC name of 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine (CID 170740084) is 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine.
What is the SMILES notation for 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine?
The canonical SMILES for 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CCC(N5CCC5)C4)c3n2)CC1.
What is the InChIKey of 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine?
The InChIKey is LKHFMGCCGBLBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-30(28,29)27-12-6-17(7-13-27)23-21-22-14-16-4-2-5-19(20(16)24-21)26-11-8-18(15-26)25-9-3-10-25/h2,4-5,14,17-18H,3,6-13,15H2,1H3,(H,22,23,24).
What are the key properties of 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine?
8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine has a molecular weight of 430.58 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine is sourced from PubChem (CID 170740084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).