6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine

C16H16ClIN4O2S — CID 170644551

IUPAC6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine
SMILESN[C@@H]1CCCO[C@H]1c1sc2c(NCc3ccco3)nc(Cl)nc2c1I
InChIInChI=1S/C16H16ClIN4O2S/c17-16-21-11-10(18)13(12-9(19)4-2-6-24-12)25-14(11)15(22-16)20-7-8-3-1-5-23-8/h1,3,5,9,12H,2,4,6-7,19H2,(H,20,21,22)/t9-,12-/m1/s1
InChIKeyBJULGKIDHJTQMQ-BXKDBHETSA-N
MW490.75 g/mol
LogP4.33
Rot. Bonds4

About 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine

6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine (PubChem CID 170644551) has the molecular formula C16H16ClIN4O2S and a molecular weight of 490.75 g/mol. Its IUPAC name is 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine
PubChem CID170644551
Molecular FormulaC16H16ClIN4O2S
Molecular Weight490.75 g/mol
Exact Mass489.97
IUPAC Name6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine
SMILESN[C@@H]1CCCO[C@H]1c1sc2c(NCc3ccco3)nc(Cl)nc2c1I
InChIInChI=1S/C16H16ClIN4O2S/c17-16-21-11-10(18)13(12-9(19)4-2-6-24-12)25-14(11)15(22-16)20-7-8-3-1-5-23-8/h1,3,5,9,12H,2,4,6-7,19H2,(H,20,21,22)/t9-,12-/m1/s1
InChIKeyBJULGKIDHJTQMQ-BXKDBHETSA-N
XLogP4.33
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.75
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine (CID 170644551) is 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine is N[C@@H]1CCCO[C@H]1c1sc2c(NCc3ccco3)nc(Cl)nc2c1I.
What is the InChIKey of 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is BJULGKIDHJTQMQ-BXKDBHETSA-N. The full InChI is InChI=1S/C16H16ClIN4O2S/c17-16-21-11-10(18)13(12-9(19)4-2-6-24-12)25-14(11)15(22-16)20-7-8-3-1-5-23-8/h1,3,5,9,12H,2,4,6-7,19H2,(H,20,21,22)/t9-,12-/m1/s1.
What are the key properties of 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine?
6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 490.75 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170644551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).