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

C23H28FN7O2 — CID 121254567

IUPAC4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(F)cc3)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H28FN7O2/c24-15-3-5-16(6-4-15)28-23-29-19-13-26-22(27-17-9-11-33-12-10-17)30-21(19)31(23)18-7-1-14(2-8-18)20(25)32/h3-6,13-14,17-18H,1-2,7-12H2,(H2,25,32)(H,28,29)(H,26,27,30)
InChIKeyPXEBQVYPOKBESB-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.52
Rot. Bonds6

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

4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254567) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254567
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(F)cc3)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H28FN7O2/c24-15-3-5-16(6-4-15)28-23-29-19-13-26-22(27-17-9-11-33-12-10-17)30-21(19)31(23)18-7-1-14(2-8-18)20(25)32/h3-6,13-14,17-18H,1-2,7-12H2,(H2,25,32)(H,28,29)(H,26,27,30)
InChIKeyPXEBQVYPOKBESB-UHFFFAOYSA-N
XLogP3.52
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
CID 121254222
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254081
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253662
4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253880
4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254227
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253809
4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709283
4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254181

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254567) is 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3ccc(F)cc3)nc3cnc(NC4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is PXEBQVYPOKBESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2/c24-15-3-5-16(6-4-15)28-23-29-19-13-26-22(27-17-9-11-33-12-10-17)30-21(19)31(23)18-7-1-14(2-8-18)20(25)32/h3-6,13-14,17-18H,1-2,7-12H2,(H2,25,32)(H,28,29)(H,26,27,30).
What are the key properties of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).