(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H22F2N6O2 — CID 172666211

IUPAC(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CC[C@@H](F)C4)c(=O)n2C3)c1F
InChIInChI=1S/C20H22F2N6O2/c21-13-3-4-26(9-13)19(29)14-1-2-15-12-5-11(7-28(15)20(14)30)6-27(8-12)18-16(22)17(23)24-10-25-18/h1-2,10-13H,3-9H2,(H2,23,24,25)/t11-,12+,13+/m0/s1
InChIKeyYMPFLOPNSMYMRW-YNEHKIRRSA-N
MW416.43 g/mol
LogP1.17
Rot. Bonds2

About (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172666211) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-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-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172666211
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CC[C@@H](F)C4)c(=O)n2C3)c1F
InChIInChI=1S/C20H22F2N6O2/c21-13-3-4-26(9-13)19(29)14-1-2-15-12-5-11(7-28(15)20(14)30)6-27(8-12)18-16(22)17(23)24-10-25-18/h1-2,10-13H,3-9H2,(H2,23,24,25)/t11-,12+,13+/m0/s1
InChIKeyYMPFLOPNSMYMRW-YNEHKIRRSA-N
XLogP1.17
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-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-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172666211) is (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-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-[(3R)-3-fluoropyrrolidine-1-carbonyl]-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-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CC[C@@H](F)C4)c(=O)n2C3)c1F.
What is the InChIKey of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YMPFLOPNSMYMRW-YNEHKIRRSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c21-13-3-4-26(9-13)19(29)14-1-2-15-12-5-11(7-28(15)20(14)30)6-27(8-12)18-16(22)17(23)24-10-25-18/h1-2,10-13H,3-9H2,(H2,23,24,25)/t11-,12+,13+/m0/s1.
What are the key properties of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 416.43 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172666211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).