4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide

C22H22ClF4N7O — CID 121254319

IUPAC4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)ccc(Cl)c3F)nc3cnc(NC4CC(F)(F)C4)nc32)CC1
InChIInChI=1S/C22H22ClF4N7O/c23-13-5-6-14(24)17(16(13)25)32-21-31-15-9-29-20(30-11-7-22(26,27)8-11)33-19(15)34(21)12-3-1-10(2-4-12)18(28)35/h5-6,9-12H,1-4,7-8H2,(H2,28,35)(H,31,32)(H,29,30,33)
InChIKeySDPNCHAQOLGSOZ-UHFFFAOYSA-N
MW511.91 g/mol
LogP4.93
Rot. Bonds6

About 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254319) has the molecular formula C22H22ClF4N7O and a molecular weight of 511.91 g/mol. Its IUPAC name is 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254319
Molecular FormulaC22H22ClF4N7O
Molecular Weight511.91 g/mol
Exact Mass511.15
IUPAC Name4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)ccc(Cl)c3F)nc3cnc(NC4CC(F)(F)C4)nc32)CC1
InChIInChI=1S/C22H22ClF4N7O/c23-13-5-6-14(24)17(16(13)25)32-21-31-15-9-29-20(30-11-7-22(26,27)8-11)33-19(15)34(21)12-3-1-10(2-4-12)18(28)35/h5-6,9-12H,1-4,7-8H2,(H2,28,35)(H,31,32)(H,29,30,33)
InChIKeySDPNCHAQOLGSOZ-UHFFFAOYSA-N
XLogP4.93
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.91
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254319) is 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)ccc(Cl)c3F)nc3cnc(NC4CC(F)(F)C4)nc32)CC1.
What is the InChIKey of 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is SDPNCHAQOLGSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N7O/c23-13-5-6-14(24)17(16(13)25)32-21-31-15-9-29-20(30-11-7-22(26,27)8-11)33-19(15)34(21)12-3-1-10(2-4-12)18(28)35/h5-6,9-12H,1-4,7-8H2,(H2,28,35)(H,31,32)(H,29,30,33).
What are the key properties of 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 511.91 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).