(3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

C21H21FN4O2 — CID 138636016

IUPAC(3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CC(F)(c2ccccc2)C1
InChIInChI=1S/C21H21FN4O2/c1-13-15(16-17(25-20(2)8-9-20)23-12-24-18(16)28-13)19(27)26-10-21(22,11-26)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,23,24,25)
InChIKeyAOUSPWBYRAFEHB-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.82
Rot. Bonds4

About (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

(3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 138636016) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID138636016
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name(3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CC(F)(c2ccccc2)C1
InChIInChI=1S/C21H21FN4O2/c1-13-15(16-17(25-20(2)8-9-20)23-12-24-18(16)28-13)19(27)26-10-21(22,11-26)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,23,24,25)
InChIKeyAOUSPWBYRAFEHB-UHFFFAOYSA-N
XLogP3.82
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (CID 138636016) is (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CC(F)(c2ccccc2)C1.
What is the InChIKey of (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is AOUSPWBYRAFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13-15(16-17(25-20(2)8-9-20)23-12-24-18(16)28-13)19(27)26-10-21(22,11-26)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,23,24,25).
What are the key properties of (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
(3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 380.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-phenylazetidin-1-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 138636016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).