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N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane

C25H33F2N7O — CID 159863838

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane
SMILESC.CC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCC(C(=O)NC4CC4)CC3)c2n1
InChIInChI=1S/C24H29F2N7O.CH4/c1-13(2)28-23-27-12-19-21(32-23)33(24(30-19)31-20-17(25)4-3-5-18(20)26)16-10-6-14(7-11-16)22(34)29-15-8-9-15;/h3-5,12-16H,6-11H2,1-2H3,(H,29,34)(H,30,31)(H,27,28,32);1H4
InChIKeyNRMGQKANFOOYBF-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.31
Rot. Bonds7

About N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane

N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane (PubChem CID 159863838) has the molecular formula C25H33F2N7O and a molecular weight of 485.58 g/mol. Its IUPAC name is N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane.

Molecular Properties

Compound NameN-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane
PubChem CID159863838
Molecular FormulaC25H33F2N7O
Molecular Weight485.58 g/mol
Exact Mass485.27
IUPAC NameN-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane
SMILESC.CC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCC(C(=O)NC4CC4)CC3)c2n1
InChIInChI=1S/C24H29F2N7O.CH4/c1-13(2)28-23-27-12-19-21(32-23)33(24(30-19)31-20-17(25)4-3-5-18(20)26)16-10-6-14(7-11-16)22(34)29-15-8-9-15;/h3-5,12-16H,6-11H2,1-2H3,(H,29,34)(H,30,31)(H,27,28,32);1H4
InChIKeyNRMGQKANFOOYBF-UHFFFAOYSA-N
XLogP5.31
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane?
The IUPAC name of N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane (CID 159863838) is N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane.
What is the SMILES notation for N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane?
The canonical SMILES for N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane is C.CC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCC(C(=O)NC4CC4)CC3)c2n1.
What is the InChIKey of N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane?
The InChIKey is NRMGQKANFOOYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O.CH4/c1-13(2)28-23-27-12-19-21(32-23)33(24(30-19)31-20-17(25)4-3-5-18(20)26)16-10-6-14(7-11-16)22(34)29-15-8-9-15;/h3-5,12-16H,6-11H2,1-2H3,(H,29,34)(H,30,31)(H,27,28,32);1H4.
What are the key properties of N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane?
N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane has a molecular weight of 485.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane is sourced from PubChem (CID 159863838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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