2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide

C24H28ClF2N7O2 — CID 155021421

IUPAC2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide
SMILESNC(=O)CC1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(N[C@H]4CCCOC4)nc32)CC1
InChIInChI=1S/C24H28ClF2N7O2/c25-14-9-17(26)21(18(27)10-14)32-24-31-19-11-29-23(30-15-2-1-7-36-12-15)33-22(19)34(24)16-5-3-13(4-6-16)8-20(28)35/h9-11,13,15-16H,1-8,12H2,(H2,28,35)(H,31,32)(H,29,30,33)/t13?,15-,16?/m0/s1
InChIKeyGAMAHOABRMLEGS-SIWZUTFBSA-N
MW519.98 g/mol
LogP4.70
Rot. Bonds7

About 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide

2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide (PubChem CID 155021421) has the molecular formula C24H28ClF2N7O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide
PubChem CID155021421
Molecular FormulaC24H28ClF2N7O2
Molecular Weight519.98 g/mol
Exact Mass519.20
IUPAC Name2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide
SMILESNC(=O)CC1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(N[C@H]4CCCOC4)nc32)CC1
InChIInChI=1S/C24H28ClF2N7O2/c25-14-9-17(26)21(18(27)10-14)32-24-31-19-11-29-23(30-15-2-1-7-36-12-15)33-22(19)34(24)16-5-3-13(4-6-16)8-20(28)35/h9-11,13,15-16H,1-8,12H2,(H2,28,35)(H,31,32)(H,29,30,33)/t13?,15-,16?/m0/s1
InChIKeyGAMAHOABRMLEGS-SIWZUTFBSA-N
XLogP4.70
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide?
The IUPAC name of 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide (CID 155021421) is 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide?
The canonical SMILES for 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide is NC(=O)CC1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(N[C@H]4CCCOC4)nc32)CC1.
What is the InChIKey of 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide?
The InChIKey is GAMAHOABRMLEGS-SIWZUTFBSA-N. The full InChI is InChI=1S/C24H28ClF2N7O2/c25-14-9-17(26)21(18(27)10-14)32-24-31-19-11-29-23(30-15-2-1-7-36-12-15)33-22(19)34(24)16-5-3-13(4-6-16)8-20(28)35/h9-11,13,15-16H,1-8,12H2,(H2,28,35)(H,31,32)(H,29,30,33)/t13?,15-,16?/m0/s1.
What are the key properties of 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide?
2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide has a molecular weight of 519.98 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide is sourced from PubChem (CID 155021421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).