N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine

C22H24FN7O2 — CID 123731510

IUPACN-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
SMILESC[C@H]1COc2c(F)ccc3nc(CCNc4ncnc5c4ncn5[C@@H]4CCCCO4)n1c23
InChIInChI=1S/C22H24FN7O2/c1-13-10-32-20-14(23)5-6-15-19(20)30(13)16(28-15)7-8-24-21-18-22(26-11-25-21)29(12-27-18)17-4-2-3-9-31-17/h5-6,11-13,17H,2-4,7-10H2,1H3,(H,24,25,26)/t13-,17-/m0/s1
InChIKeyGBNMUKGJNNNFIB-GUYCJALGSA-N
MW437.48 g/mol
LogP3.62
Rot. Bonds5

About N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine

N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine (PubChem CID 123731510) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine.

Molecular Properties

Compound NameN-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
PubChem CID123731510
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC NameN-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
SMILESC[C@H]1COc2c(F)ccc3nc(CCNc4ncnc5c4ncn5[C@@H]4CCCCO4)n1c23
InChIInChI=1S/C22H24FN7O2/c1-13-10-32-20-14(23)5-6-15-19(20)30(13)16(28-15)7-8-24-21-18-22(26-11-25-21)29(12-27-18)17-4-2-3-9-31-17/h5-6,11-13,17H,2-4,7-10H2,1H3,(H,24,25,26)/t13-,17-/m0/s1
InChIKeyGBNMUKGJNNNFIB-GUYCJALGSA-N
XLogP3.62
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123304251
N-[1-(7-bromo-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123275466
N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine
CID 77456404
methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
CID 77456180
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123850101
N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
CID 77456060
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
6-[2-(furan-2-yl)ethyl]-9-(oxan-2-yl)purine
CID 118310061
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786

Frequently Asked Questions

What is the IUPAC name of N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The IUPAC name of N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine (CID 123731510) is N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine.
What is the SMILES notation for N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The canonical SMILES for N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine is C[C@H]1COc2c(F)ccc3nc(CCNc4ncnc5c4ncn5[C@@H]4CCCCO4)n1c23.
What is the InChIKey of N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The InChIKey is GBNMUKGJNNNFIB-GUYCJALGSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-13-10-32-20-14(23)5-6-15-19(20)30(13)16(28-15)7-8-24-21-18-22(26-11-25-21)29(12-27-18)17-4-2-3-9-31-17/h5-6,11-13,17H,2-4,7-10H2,1H3,(H,24,25,26)/t13-,17-/m0/s1.
What are the key properties of N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine has a molecular weight of 437.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine is sourced from PubChem (CID 123731510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).