N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine

C19H25N5O3S — CID 170739896

IUPACN-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(N4C[C@H]5C[C@@H](C4)O5)c3n2)CC1
InChIInChI=1S/C19H25N5O3S/c1-28(25,26)24-7-5-14(6-8-24)21-19-20-10-13-3-2-4-17(18(13)22-19)23-11-15-9-16(12-23)27-15/h2-4,10,14-16H,5-9,11-12H2,1H3,(H,20,21,22)/t15-,16+
InChIKeyRBDKJYIBWLSBIC-IYBDPMFKSA-N
MW403.51 g/mol
LogP1.44
Rot. Bonds4

About N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine

N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine (PubChem CID 170739896) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine
PubChem CID170739896
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(N4C[C@H]5C[C@@H](C4)O5)c3n2)CC1
InChIInChI=1S/C19H25N5O3S/c1-28(25,26)24-7-5-14(6-8-24)21-19-20-10-13-3-2-4-17(18(13)22-19)23-11-15-9-16(12-23)27-15/h2-4,10,14-16H,5-9,11-12H2,1H3,(H,20,21,22)/t15-,16+
InChIKeyRBDKJYIBWLSBIC-IYBDPMFKSA-N
XLogP1.44
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-methylsulfonylpiperidin-4-yl)-8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-2-amine
CID 170740105
8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243
8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740084
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
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
N-(1-methylsulfanylpiperidin-4-yl)-8-pyrrolidin-1-ylquinazolin-2-amine
CID 170740161
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
CID 170542218
[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate
CID 170740246
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine?
The IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine (CID 170739896) is N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine?
The canonical SMILES for N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc3cccc(N4C[C@H]5C[C@@H](C4)O5)c3n2)CC1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine?
The InChIKey is RBDKJYIBWLSBIC-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-28(25,26)24-7-5-14(6-8-24)21-19-20-10-13-3-2-4-17(18(13)22-19)23-11-15-9-16(12-23)27-15/h2-4,10,14-16H,5-9,11-12H2,1H3,(H,20,21,22)/t15-,16+.
What are the key properties of N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine?
N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine has a molecular weight of 403.51 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine is sourced from PubChem (CID 170739896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).