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

C18H22Cl2FN5O2 — CID 170644127

IUPAC2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine;ethane
SMILESCC.FN(C1CCCOC1)n1cc(Cl)c2nc(Cl)nc(NCc3ccco3)c21
InChIInChI=1S/C16H16Cl2FN5O2.C2H6/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;1-2/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,21,22);1-2H3
InChIKeyHECOGMGAIFMEFM-UHFFFAOYSA-N
MW430.31 g/mol
LogP4.97
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;ethane

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 (PubChem CID 170644127) has the molecular formula C18H22Cl2FN5O2 and a molecular weight of 430.31 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;ethane.

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;ethane
PubChem CID170644127
Molecular FormulaC18H22Cl2FN5O2
Molecular Weight430.31 g/mol
Exact Mass429.11
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;ethane
SMILESCC.FN(C1CCCOC1)n1cc(Cl)c2nc(Cl)nc(NCc3ccco3)c21
InChIInChI=1S/C16H16Cl2FN5O2.C2H6/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;1-2/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,21,22);1-2H3
InChIKeyHECOGMGAIFMEFM-UHFFFAOYSA-N
XLogP4.97
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.97
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
CID 170644128
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
6-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114373
2-chloro-4-(furan-2-ylmethylamino)quinazolin-8-ol
CID 171561832
6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114343
2-chloro-6-[(2S)-2-(cyclobutylamino)propyl]-N-(furan-2-ylmethyl)-7-methylsulfanylthieno[3,2-d]pyrimidin-4-amine
CID 175321789
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
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
5-[[2,7-dichloro-4-(furan-2-ylmethylamino)quinazolin-8-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
CID 171562018
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644582

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;ethane?
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;ethane (CID 170644127) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is HECOGMGAIFMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN5O2.C2H6/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;1-2/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,21,22);1-2H3.
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;ethane?
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 has a molecular weight of 430.31 g/mol, XLogP of 4.97, 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;ethane is sourced from PubChem (CID 170644127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).