4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile

C21H25N5O — CID 130274675

IUPAC4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4C[C@H]5CC[C@@H](C4)O5)CC3)c2c1
InChIInChI=1S/C21H25N5O/c22-10-14-1-8-20-19(9-14)21(24-13-23-20)25-15-2-4-16(5-3-15)26-11-17-6-7-18(12-26)27-17/h1,8-9,13,15-18H,2-7,11-12H2,(H,23,24,25)/t15?,16?,17-,18+
InChIKeyLOPAISYSNQCIHC-OWCVQMPJSA-N
MW363.47 g/mol
LogP3.09
Rot. Bonds3

About 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile

4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130274675) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130274675
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESN#Cc1ccc2ncnc(NC3CCC(N4C[C@H]5CC[C@@H](C4)O5)CC3)c2c1
InChIInChI=1S/C21H25N5O/c22-10-14-1-8-20-19(9-14)21(24-13-23-20)25-15-2-4-16(5-3-15)26-11-17-6-7-18(12-26)27-17/h1,8-9,13,15-18H,2-7,11-12H2,(H,23,24,25)/t15?,16?,17-,18+
InChIKeyLOPAISYSNQCIHC-OWCVQMPJSA-N
XLogP3.09
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile with MolForge

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Related Compounds

4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130274767
4-[(4-aminocyclohexyl)amino]quinazoline-6-carbonitrile
CID 121262387
4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 121261640
4-[[4-[4-(2-cyclopropyl-2-hydroxyacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 121255049
4-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130294950
4-[[4-[4-(2-methoxyacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130274785
N-[4-(3-fluoroazetidin-1-yl)cyclohexyl]-6-methylquinazolin-4-amine
CID 121255023
2-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]acetonitrile
CID 118475287
N-[4-(6-azaspiro[2.5]octan-6-yl)cyclohexyl]-6-bromoquinazolin-4-amine
CID 118475382
4-[[4-(3-hydroxypyrrolidin-1-yl)-1-methylcyclohexyl]amino]quinazoline-6-carbonitrile
CID 121255026
4-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]quinazoline-4,6-diamine
CID 146237654
6-ethenyl-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
CID 118475339

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130274675) is 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is N#Cc1ccc2ncnc(NC3CCC(N4C[C@H]5CC[C@@H](C4)O5)CC3)c2c1.
What is the InChIKey of 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is LOPAISYSNQCIHC-OWCVQMPJSA-N. The full InChI is InChI=1S/C21H25N5O/c22-10-14-1-8-20-19(9-14)21(24-13-23-20)25-15-2-4-16(5-3-15)26-11-17-6-7-18(12-26)27-17/h1,8-9,13,15-18H,2-7,11-12H2,(H,23,24,25)/t15?,16?,17-,18+.
What are the key properties of 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 363.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130274675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).