9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one

C30H25F2N7O4 — CID 59726894

IUPAC9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one
SMILES[C-]#[N+]c1ccc(NCc2ccc(OC)cc2OC)c(Nc2ncc3[nH]c(=O)n(C4CCOc5c(F)cc(F)cc54)c3n2)c1
InChIInChI=1S/C30H25F2N7O4/c1-33-18-5-7-22(34-14-16-4-6-19(41-2)13-26(16)42-3)23(12-18)36-29-35-15-24-28(38-29)39(30(40)37-24)25-8-9-43-27-20(25)10-17(31)11-21(27)32/h4-7,10-13,15,25,34H,8-9,14H2,2-3H3,(H,37,40)(H,35,36,38)
InChIKeyBYJNXGMIFAMARY-UHFFFAOYSA-N
MW585.57 g/mol
LogP5.69
Rot. Bonds8

About 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one (PubChem CID 59726894) has the molecular formula C30H25F2N7O4 and a molecular weight of 585.57 g/mol. Its IUPAC name is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one.

Molecular Properties

Compound Name9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one
PubChem CID59726894
Molecular FormulaC30H25F2N7O4
Molecular Weight585.57 g/mol
Exact Mass585.19
IUPAC Name9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one
SMILES[C-]#[N+]c1ccc(NCc2ccc(OC)cc2OC)c(Nc2ncc3[nH]c(=O)n(C4CCOc5c(F)cc(F)cc54)c3n2)c1
InChIInChI=1S/C30H25F2N7O4/c1-33-18-5-7-22(34-14-16-4-6-19(41-2)13-26(16)42-3)23(12-18)36-29-35-15-24-28(38-29)39(30(40)37-24)25-8-9-43-27-20(25)10-17(31)11-21(27)32/h4-7,10-13,15,25,34H,8-9,14H2,2-3H3,(H,37,40)(H,35,36,38)
InChIKeyBYJNXGMIFAMARY-UHFFFAOYSA-N
XLogP5.69
TPSA119.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one?
The IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one (CID 59726894) is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one.
What is the SMILES notation for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one?
The canonical SMILES for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one is [C-]#[N+]c1ccc(NCc2ccc(OC)cc2OC)c(Nc2ncc3[nH]c(=O)n(C4CCOc5c(F)cc(F)cc54)c3n2)c1.
What is the InChIKey of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one?
The InChIKey is BYJNXGMIFAMARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N7O4/c1-33-18-5-7-22(34-14-16-4-6-19(41-2)13-26(16)42-3)23(12-18)36-29-35-15-24-28(38-29)39(30(40)37-24)25-8-9-43-27-20(25)10-17(31)11-21(27)32/h4-7,10-13,15,25,34H,8-9,14H2,2-3H3,(H,37,40)(H,35,36,38).
What are the key properties of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one?
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one has a molecular weight of 585.57 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one is sourced from PubChem (CID 59726894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).