4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide

C24H28ClF2N7O2 — CID 121254357

IUPAC4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(Cl)c(F)c3F)nc3cnc(N[C@H]4CCC[C@@H](O)C4)nc32)CC1
InChIInChI=1S/C24H28ClF2N7O2/c25-16-8-9-17(20(27)19(16)26)31-24-32-18-11-29-23(30-13-2-1-3-15(35)10-13)33-22(18)34(24)14-6-4-12(5-7-14)21(28)36/h8-9,11-15,35H,1-7,10H2,(H2,28,36)(H,31,32)(H,29,30,33)/t12?,13-,14?,15+/m0/s1
InChIKeyUIIGQJRMHOFNIR-OOJKYFRXSA-N
MW519.98 g/mol
LogP4.43
Rot. Bonds6

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

4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254357) has the molecular formula C24H28ClF2N7O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254357
Molecular FormulaC24H28ClF2N7O2
Molecular Weight519.98 g/mol
Exact Mass519.20
IUPAC Name4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(Cl)c(F)c3F)nc3cnc(N[C@H]4CCC[C@@H](O)C4)nc32)CC1
InChIInChI=1S/C24H28ClF2N7O2/c25-16-8-9-17(20(27)19(16)26)31-24-32-18-11-29-23(30-13-2-1-3-15(35)10-13)33-22(18)34(24)14-6-4-12(5-7-14)21(28)36/h8-9,11-15,35H,1-7,10H2,(H2,28,36)(H,31,32)(H,29,30,33)/t12?,13-,14?,15+/m0/s1
InChIKeyUIIGQJRMHOFNIR-OOJKYFRXSA-N
XLogP4.43
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254357) is 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3ccc(Cl)c(F)c3F)nc3cnc(N[C@H]4CCC[C@@H](O)C4)nc32)CC1.
What is the InChIKey of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is UIIGQJRMHOFNIR-OOJKYFRXSA-N. The full InChI is InChI=1S/C24H28ClF2N7O2/c25-16-8-9-17(20(27)19(16)26)31-24-32-18-11-29-23(30-13-2-1-3-15(35)10-13)33-22(18)34(24)14-6-4-12(5-7-14)21(28)36/h8-9,11-15,35H,1-7,10H2,(H2,28,36)(H,31,32)(H,29,30,33)/t12?,13-,14?,15+/m0/s1.
What are the key properties of 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 519.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).