4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol

C30H39F2N7O — CID 89166723

IUPAC4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESC=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)CC1)N1CCCCC1
InChIInChI=1S/C30H39F2N7O/c1-19(38-15-3-2-4-16-38)20-5-10-23(11-6-20)39-28-27(36-30(39)35-26-14-7-21(31)17-25(26)32)18-33-29(37-28)34-22-8-12-24(40)13-9-22/h7,14,17-18,20,22-24,40H,1-6,8-13,15-16H2,(H,35,36)(H,33,34,37)
InChIKeyIKDKOXOMQQBFEG-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.29
Rot. Bonds7

About 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol

4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 89166723) has the molecular formula C30H39F2N7O and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID89166723
Molecular FormulaC30H39F2N7O
Molecular Weight551.69 g/mol
Exact Mass551.32
IUPAC Name4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESC=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)CC1)N1CCCCC1
InChIInChI=1S/C30H39F2N7O/c1-19(38-15-3-2-4-16-38)20-5-10-23(11-6-20)39-28-27(36-30(39)35-26-14-7-21(31)17-25(26)32)18-33-29(37-28)34-22-8-12-24(40)13-9-22/h7,14,17-18,20,22-24,40H,1-6,8-13,15-16H2,(H,35,36)(H,33,34,37)
InChIKeyIKDKOXOMQQBFEG-UHFFFAOYSA-N
XLogP6.29
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol (CID 89166723) is 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol is C=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)CC1)N1CCCCC1.
What is the InChIKey of 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is IKDKOXOMQQBFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7O/c1-19(38-15-3-2-4-16-38)20-5-10-23(11-6-20)39-28-27(36-30(39)35-26-14-7-21(31)17-25(26)32)18-33-29(37-28)34-22-8-12-24(40)13-9-22/h7,14,17-18,20,22-24,40H,1-6,8-13,15-16H2,(H,35,36)(H,33,34,37).
What are the key properties of 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol?
4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 551.69 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2,4-difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89166723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).