(7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine

C21H25F2N7O — CID 162554429

IUPAC(7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine
SMILES[H]/N=C/N1/C(=N/[H])[C@@H](CC)N(C2CCCC2)c2nc(Nc3ccc(OC(F)F)cc3)ncc21
InChIInChI=1S/C21H25F2N7O/c1-2-16-18(25)29(12-24)17-11-26-21(28-19(17)30(16)14-5-3-4-6-14)27-13-7-9-15(10-8-13)31-20(22)23/h7-12,14,16,20,24-25H,2-6H2,1H3,(H,26,27,28)/b24-12+,25-18+/t16-/m1/s1
InChIKeyYNEKKFOVHXWTMI-LZPJJYNCSA-N
MW429.48 g/mol
LogP4.75
Rot. Bonds7

About (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine

(7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine (PubChem CID 162554429) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine.

Molecular Properties

Compound Name(7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine
PubChem CID162554429
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name(7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine
SMILES[H]/N=C/N1/C(=N/[H])[C@@H](CC)N(C2CCCC2)c2nc(Nc3ccc(OC(F)F)cc3)ncc21
InChIInChI=1S/C21H25F2N7O/c1-2-16-18(25)29(12-24)17-11-26-21(28-19(17)30(16)14-5-3-4-6-14)27-13-7-9-15(10-8-13)31-20(22)23/h7-12,14,16,20,24-25H,2-6H2,1H3,(H,26,27,28)/b24-12+,25-18+/t16-/m1/s1
InChIKeyYNEKKFOVHXWTMI-LZPJJYNCSA-N
XLogP4.75
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-8-cyclopentyl-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine
CID 123177102
(7R)-8-cyclopentyl-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine
CID 143563235
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
(4R)-5-cyclopentyl-4-ethyl-N-(4-pyrazol-1-ylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine
CID 24888399
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine
CID 123556404
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
8-cyclopentyl-7-ethyl-N-[3-fluoro-4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-5-methyl-6,7-dihydropteridin-2-amine
CID 74334574
N,5-dicyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine
CID 66672557
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
8-cyclopentyl-2-(4-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 162677091

Frequently Asked Questions

What is the IUPAC name of (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine?
The IUPAC name of (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine (CID 162554429) is (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine.
What is the SMILES notation for (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine?
The canonical SMILES for (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine is [H]/N=C/N1/C(=N/[H])[C@@H](CC)N(C2CCCC2)c2nc(Nc3ccc(OC(F)F)cc3)ncc21.
What is the InChIKey of (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine?
The InChIKey is YNEKKFOVHXWTMI-LZPJJYNCSA-N. The full InChI is InChI=1S/C21H25F2N7O/c1-2-16-18(25)29(12-24)17-11-26-21(28-19(17)30(16)14-5-3-4-6-14)27-13-7-9-15(10-8-13)31-20(22)23/h7-12,14,16,20,24-25H,2-6H2,1H3,(H,26,27,28)/b24-12+,25-18+/t16-/m1/s1.
What are the key properties of (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine?
(7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine has a molecular weight of 429.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine is sourced from PubChem (CID 162554429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).