(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H20FN7O — CID 172672233

IUPAC(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncnc(N)c2F)C1
InChIInChI=1S/C19H20FN7O/c1-25-5-4-22-17(25)13-2-3-14-12-6-11(8-27(14)19(13)28)7-26(9-12)18-15(20)16(21)23-10-24-18/h2-5,10-12H,6-9H2,1H3,(H2,21,23,24)/t11-,12+/m0/s1
InChIKeyPNEWTJBJGMOLDK-NWDGAFQWSA-N
MW381.42 g/mol
LogP1.38
Rot. Bonds2

About (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172672233) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172672233
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncnc(N)c2F)C1
InChIInChI=1S/C19H20FN7O/c1-25-5-4-22-17(25)13-2-3-14-12-6-11(8-27(14)19(13)28)7-26(9-12)18-15(20)16(21)23-10-24-18/h2-5,10-12H,6-9H2,1H3,(H2,21,23,24)/t11-,12+/m0/s1
InChIKeyPNEWTJBJGMOLDK-NWDGAFQWSA-N
XLogP1.38
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172672233) is (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncnc(N)c2F)C1.
What is the InChIKey of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PNEWTJBJGMOLDK-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-25-5-4-22-17(25)13-2-3-14-12-6-11(8-27(14)19(13)28)7-26(9-12)18-15(20)16(21)23-10-24-18/h2-5,10-12H,6-9H2,1H3,(H2,21,23,24)/t11-,12+/m0/s1.
What are the key properties of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 381.42 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172672233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).