N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide

C19H18FIN4O5 — CID 59704718

IUPACN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide
SMILESCC1(C)OC[C@H](CONC(=O)c2oc3ncncc3c2Nc2ccc(I)cc2F)O1
InChIInChI=1S/C19H18FIN4O5/c1-19(2)27-7-11(30-19)8-28-25-17(26)16-15(12-6-22-9-23-18(12)29-16)24-14-4-3-10(21)5-13(14)20/h3-6,9,11,24H,7-8H2,1-2H3,(H,25,26)/t11-/m1/s1
InChIKeyHPSGISPVBFQCEX-LLVKDONJSA-N
MW528.28 g/mol
LogP3.52
Rot. Bonds6

About N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59704718) has the molecular formula C19H18FIN4O5 and a molecular weight of 528.28 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide
PubChem CID59704718
Molecular FormulaC19H18FIN4O5
Molecular Weight528.28 g/mol
Exact Mass528.03
IUPAC NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide
SMILESCC1(C)OC[C@H](CONC(=O)c2oc3ncncc3c2Nc2ccc(I)cc2F)O1
InChIInChI=1S/C19H18FIN4O5/c1-19(2)27-7-11(30-19)8-28-25-17(26)16-15(12-6-22-9-23-18(12)29-16)24-14-4-3-10(21)5-13(14)20/h3-6,9,11,24H,7-8H2,1-2H3,(H,25,26)/t11-/m1/s1
InChIKeyHPSGISPVBFQCEX-LLVKDONJSA-N
XLogP3.52
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide (CID 59704718) is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide is CC1(C)OC[C@H](CONC(=O)c2oc3ncncc3c2Nc2ccc(I)cc2F)O1.
What is the InChIKey of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HPSGISPVBFQCEX-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18FIN4O5/c1-19(2)27-7-11(30-19)8-28-25-17(26)16-15(12-6-22-9-23-18(12)29-16)24-14-4-3-10(21)5-13(14)20/h3-6,9,11,24H,7-8H2,1-2H3,(H,25,26)/t11-/m1/s1.
What are the key properties of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide?
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 528.28 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59704718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).