[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C34H46F2N8O — CID 147494734

IUPAC[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNC1CCC(Cc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)N5CCC(N6CCCC6)CC5)CC4)c3n2)CC1
InChIInChI=1S/C34H46F2N8O/c35-24-7-12-29(28(36)20-24)39-34-40-30-21-38-31(19-22-3-8-25(37)9-4-22)41-32(30)44(34)27-10-5-23(6-11-27)33(45)43-17-13-26(14-18-43)42-15-1-2-16-42/h7,12,20-23,25-27H,1-6,8-11,13-19,37H2,(H,39,40)
InChIKeyFGFIUCRAQVKOKM-UHFFFAOYSA-N
MW620.79 g/mol
LogP5.73
Rot. Bonds7

About [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 147494734) has the molecular formula C34H46F2N8O and a molecular weight of 620.79 g/mol. Its IUPAC name is [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID147494734
Molecular FormulaC34H46F2N8O
Molecular Weight620.79 g/mol
Exact Mass620.38
IUPAC Name[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNC1CCC(Cc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)N5CCC(N6CCCC6)CC5)CC4)c3n2)CC1
InChIInChI=1S/C34H46F2N8O/c35-24-7-12-29(28(36)20-24)39-34-40-30-21-38-31(19-22-3-8-25(37)9-4-22)41-32(30)44(34)27-10-5-23(6-11-27)33(45)43-17-13-26(14-18-43)42-15-1-2-16-42/h7,12,20-23,25-27H,1-6,8-11,13-19,37H2,(H,39,40)
InChIKeyFGFIUCRAQVKOKM-UHFFFAOYSA-N
XLogP5.73
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 90243882
[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone
CID 70966026
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
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
(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-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121260987
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
CID 158633382
4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253246

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 147494734) is [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is NC1CCC(Cc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)N5CCC(N6CCCC6)CC5)CC4)c3n2)CC1.
What is the InChIKey of [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is FGFIUCRAQVKOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N8O/c35-24-7-12-29(28(36)20-24)39-34-40-30-21-38-31(19-22-3-8-25(37)9-4-22)41-32(30)44(34)27-10-5-23(6-11-27)33(45)43-17-13-26(14-18-43)42-15-1-2-16-42/h7,12,20-23,25-27H,1-6,8-11,13-19,37H2,(H,39,40).
What are the key properties of [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 620.79 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 147494734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).