4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

C24H28Cl2FN7O2 — CID 121253555

IUPAC4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CC[C@@H](O)C4)nc32)CC1
InChIInChI=1S/C24H28Cl2FN7O2/c1-24(21(28)36)6-4-14(5-7-24)34-20-18(11-29-22(33-20)30-13-2-3-15(35)10-13)31-23(34)32-19-16(26)8-12(25)9-17(19)27/h8-9,11,13-15,35H,2-7,10H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t13-,14?,15-,24?/m1/s1
InChIKeyZWCBZOHLXJBVEM-FAGDLCAUSA-N
MW536.44 g/mol
LogP4.95
Rot. Bonds6

About 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (PubChem CID 121253555) has the molecular formula C24H28Cl2FN7O2 and a molecular weight of 536.44 g/mol. Its IUPAC name is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
PubChem CID121253555
Molecular FormulaC24H28Cl2FN7O2
Molecular Weight536.44 g/mol
Exact Mass535.17
IUPAC Name4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CC[C@@H](O)C4)nc32)CC1
InChIInChI=1S/C24H28Cl2FN7O2/c1-24(21(28)36)6-4-14(5-7-24)34-20-18(11-29-22(33-20)30-13-2-3-15(35)10-13)31-23(34)32-19-16(26)8-12(25)9-17(19)27/h8-9,11,13-15,35H,2-7,10H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t13-,14?,15-,24?/m1/s1
InChIKeyZWCBZOHLXJBVEM-FAGDLCAUSA-N
XLogP4.95
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (CID 121253555) is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is CC1(C(N)=O)CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CC[C@@H](O)C4)nc32)CC1.
What is the InChIKey of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is ZWCBZOHLXJBVEM-FAGDLCAUSA-N. The full InChI is InChI=1S/C24H28Cl2FN7O2/c1-24(21(28)36)6-4-14(5-7-24)34-20-18(11-29-22(33-20)30-13-2-3-15(35)10-13)31-23(34)32-19-16(26)8-12(25)9-17(19)27/h8-9,11,13-15,35H,2-7,10H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t13-,14?,15-,24?/m1/s1.
What are the key properties of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 536.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 121253555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).