4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C24H30FN7O2 — CID 121254081

IUPAC4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1cc(F)ccc1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1
InChIInChI=1S/C24H30FN7O2/c1-14-12-16(25)4-7-19(14)29-24-30-20-13-27-23(28-17-8-10-34-11-9-17)31-22(20)32(24)18-5-2-15(3-6-18)21(26)33/h4,7,12-13,15,17-18H,2-3,5-6,8-11H2,1H3,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyOAAMPJWHSLVTIM-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.82
Rot. Bonds6

About 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254081) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254081
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1cc(F)ccc1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1
InChIInChI=1S/C24H30FN7O2/c1-14-12-16(25)4-7-19(14)29-24-30-20-13-27-23(28-17-8-10-34-11-9-17)31-22(20)32(24)18-5-2-15(3-6-18)21(26)33/h4,7,12-13,15,17-18H,2-3,5-6,8-11H2,1H3,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyOAAMPJWHSLVTIM-UHFFFAOYSA-N
XLogP3.82
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253662
4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253809
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254227
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121260987
4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253880
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
CID 121254222
4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261120

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254081) is 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is Cc1cc(F)ccc1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1.
What is the InChIKey of 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is OAAMPJWHSLVTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-14-12-16(25)4-7-19(14)29-24-30-20-13-27-23(28-17-8-10-34-11-9-17)31-22(20)32(24)18-5-2-15(3-6-18)21(26)33/h4,7,12-13,15,17-18H,2-3,5-6,8-11H2,1H3,(H2,26,33)(H,29,30)(H,27,28,31).
What are the key properties of 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).