[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone

C29H36F2N6O2 — CID 146784670

IUPAC[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1)N1CCCC1
InChIInChI=1S/C29H36F2N6O2/c30-20-7-12-24(23(31)16-20)33-29-34-25-17-32-26(15-18-3-10-22(38)11-4-18)35-27(25)37(29)21-8-5-19(6-9-21)28(39)36-13-1-2-14-36/h7,12,16-19,21-22,38H,1-6,8-11,13-15H2,(H,33,34)
InChIKeyRUNNTYYQQUNNSJ-UHFFFAOYSA-N
MW538.64 g/mol
LogP5.30
Rot. Bonds6

About [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone

[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 146784670) has the molecular formula C29H36F2N6O2 and a molecular weight of 538.64 g/mol. Its IUPAC name is [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID146784670
Molecular FormulaC29H36F2N6O2
Molecular Weight538.64 g/mol
Exact Mass538.29
IUPAC Name[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1)N1CCCC1
InChIInChI=1S/C29H36F2N6O2/c30-20-7-12-24(23(31)16-20)33-29-34-25-17-32-26(15-18-3-10-22(38)11-4-18)35-27(25)37(29)21-8-5-19(6-9-21)28(39)36-13-1-2-14-36/h7,12,16-19,21-22,38H,1-6,8-11,13-15H2,(H,33,34)
InChIKeyRUNNTYYQQUNNSJ-UHFFFAOYSA-N
XLogP5.30
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 147494734
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone
CID 70966026
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789
4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
CID 161365408
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 143262342
[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 90243882
4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol
CID 162207109
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121260987
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
CID 158633382

Frequently Asked Questions

What is the IUPAC name of [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 146784670) is [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone is O=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1)N1CCCC1.
What is the InChIKey of [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is RUNNTYYQQUNNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O2/c30-20-7-12-24(23(31)16-20)33-29-34-25-17-32-26(15-18-3-10-22(38)11-4-18)35-27(25)37(29)21-8-5-19(6-9-21)28(39)36-13-1-2-14-36/h7,12,16-19,21-22,38H,1-6,8-11,13-15H2,(H,33,34).
What are the key properties of [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 538.64 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 146784670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).