4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide

C25H30Cl2FN7O2 — CID 121252685

IUPAC4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(NC[C@@H]4CCCC[C@@H]4O)nc32)CC1
InChIInChI=1S/C25H30Cl2FN7O2/c26-15-9-17(27)21(18(28)10-15)33-25-32-19-12-31-24(30-11-14-3-1-2-4-20(14)36)34-23(19)35(25)16-7-5-13(6-8-16)22(29)37/h9-10,12-14,16,20,36H,1-8,11H2,(H2,29,37)(H,32,33)(H,30,31,34)/t13?,14-,16?,20-/m0/s1
InChIKeyPBPRTVFRSLBKBV-DNUKQYJSSA-N
MW550.47 g/mol
LogP5.20
Rot. Bonds7

About 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121252685) has the molecular formula C25H30Cl2FN7O2 and a molecular weight of 550.47 g/mol. Its IUPAC name is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121252685
Molecular FormulaC25H30Cl2FN7O2
Molecular Weight550.47 g/mol
Exact Mass549.18
IUPAC Name4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(NC[C@@H]4CCCC[C@@H]4O)nc32)CC1
InChIInChI=1S/C25H30Cl2FN7O2/c26-15-9-17(27)21(18(28)10-15)33-25-32-19-12-31-24(30-11-14-3-1-2-4-20(14)36)34-23(19)35(25)16-7-5-13(6-8-16)22(29)37/h9-10,12-14,16,20,36H,1-8,11H2,(H2,29,37)(H,32,33)(H,30,31,34)/t13?,14-,16?,20-/m0/s1
InChIKeyPBPRTVFRSLBKBV-DNUKQYJSSA-N
XLogP5.20
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 55.20
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-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide (CID 121252685) is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(NC[C@@H]4CCCC[C@@H]4O)nc32)CC1.
What is the InChIKey of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is PBPRTVFRSLBKBV-DNUKQYJSSA-N. The full InChI is InChI=1S/C25H30Cl2FN7O2/c26-15-9-17(27)21(18(28)10-15)33-25-32-19-12-31-24(30-11-14-3-1-2-4-20(14)36)34-23(19)35(25)16-7-5-13(6-8-16)22(29)37/h9-10,12-14,16,20,36H,1-8,11H2,(H2,29,37)(H,32,33)(H,30,31,34)/t13?,14-,16?,20-/m0/s1.
What are the key properties of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 5.20, 7 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-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121252685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).