2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine

C23H29FN6O — CID 148812916

IUPAC2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
SMILESNC1CCC(Cc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C23H29FN6O/c24-18-3-1-2-4-19(18)27-23-28-20-14-26-21(13-15-5-7-16(25)8-6-15)29-22(20)30(23)17-9-11-31-12-10-17/h1-4,14-17H,5-13,25H2,(H,27,28)
InChIKeyOQGRUJYDTPWOSS-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.12
Rot. Bonds5

About 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine

2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine (PubChem CID 148812916) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
PubChem CID148812916
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
SMILESNC1CCC(Cc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C23H29FN6O/c24-18-3-1-2-4-19(18)27-23-28-20-14-26-21(13-15-5-7-16(25)8-6-15)29-22(20)30(23)17-9-11-31-12-10-17/h1-4,14-17H,5-13,25H2,(H,27,28)
InChIKeyOQGRUJYDTPWOSS-UHFFFAOYSA-N
XLogP4.12
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
CID 123330394
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 147494734
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789
9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 158399088
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 159076407
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine?
The IUPAC name of 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine (CID 148812916) is 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine.
What is the SMILES notation for 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine?
The canonical SMILES for 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine is NC1CCC(Cc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine?
The InChIKey is OQGRUJYDTPWOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O/c24-18-3-1-2-4-19(18)27-23-28-20-14-26-21(13-15-5-7-16(25)8-6-15)29-22(20)30(23)17-9-11-31-12-10-17/h1-4,14-17H,5-13,25H2,(H,27,28).
What are the key properties of 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine?
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine has a molecular weight of 424.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine is sourced from PubChem (CID 148812916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).