2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine

C16H16Cl2FN5O2 — CID 170644128

IUPAC2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine
SMILESFN(C1CCCOC1)n1cc(Cl)c2nc(Cl)nc(NCc3ccco3)c21
InChIInChI=1S/C16H16Cl2FN5O2/c17-12-8-23(24(19)10-3-1-5-25-9-10)14-13(12)21-16(18)22-15(14)20-7-11-4-2-6-26-11/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,21,22)
InChIKeyWFBPHGZSAIQQBM-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.94
Rot. Bonds5

About 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine

2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine (PubChem CID 170644128) has the molecular formula C16H16Cl2FN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine
PubChem CID170644128
Molecular FormulaC16H16Cl2FN5O2
Molecular Weight400.24 g/mol
Exact Mass399.07
IUPAC Name2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine
SMILESFN(C1CCCOC1)n1cc(Cl)c2nc(Cl)nc(NCc3ccco3)c21
InChIInChI=1S/C16H16Cl2FN5O2/c17-12-8-23(24(19)10-3-1-5-25-9-10)14-13(12)21-16(18)22-15(14)20-7-11-4-2-6-26-11/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,21,22)
InChIKeyWFBPHGZSAIQQBM-UHFFFAOYSA-N
XLogP3.94
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine;ethane
CID 170644127
cyclohexanamine;2,7-dichloro-5-(difluoromethyl)-N-(furan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 170644081
2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 170644513
6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine
CID 170644551
2-chloro-4-(furan-2-ylmethylamino)quinazolin-8-ol
CID 171561832
6-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114373
2-chloro-6-[(2S)-2-(cyclobutylamino)propyl]-N-(furan-2-ylmethyl)-7-methylsulfanylthieno[3,2-d]pyrimidin-4-amine
CID 175321789
6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971966
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
2-chloro-N-(furan-2-ylmethyl)-8-[[(2S)-oxolan-2-yl]methoxy]-7H-purin-6-amine
CID 134480891
8-chloro-2-(1,4-dioxan-2-ylmethoxy)-N-(furan-2-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine
CID 171561803
5-[[2,7-dichloro-4-(furan-2-ylmethylamino)quinazolin-8-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
CID 171562018

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine?
The IUPAC name of 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine (CID 170644128) is 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine.
What is the SMILES notation for 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine?
The canonical SMILES for 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine is FN(C1CCCOC1)n1cc(Cl)c2nc(Cl)nc(NCc3ccco3)c21.
What is the InChIKey of 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine?
The InChIKey is WFBPHGZSAIQQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN5O2/c17-12-8-23(24(19)10-3-1-5-25-9-10)14-13(12)21-16(18)22-15(14)20-7-11-4-2-6-26-11/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,21,22).
What are the key properties of 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine?
2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine has a molecular weight of 400.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine is sourced from PubChem (CID 170644128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).