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

C20H25FN6O — CID 172666783

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

(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172666783) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172666783
• Molecular Formula: C20H25FN6O
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.21
• IUPAC Name: (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Nc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC4)c(=O)n2C3)c1F
• InChI: InChI=1S/C20H25FN6O/c21-17-18(22)23-12-24-19(17)26-8-13-7-15(11-26)16-4-3-14(20(28)27(16)9-13)10-25-5-1-2-6-25/h3-4,12-13,15H,1-2,5-11H2,(H2,22,23,24)/t13-,15+/m0/s1
• InChIKey: UYAOHWGKSBUBAC-DZGCQCFKSA-N
• XLogP: 1.58
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172666783) is (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC4)c(=O)n2C3)c1F.

What is the InChIKey of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is UYAOHWGKSBUBAC-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H25FN6O/c21-17-18(22)23-12-24-19(17)26-8-13-7-15(11-26)16-4-3-14(20(28)27(16)9-13)10-25-5-1-2-6-25/h3-4,12-13,15H,1-2,5-11H2,(H2,22,23,24)/t13-,15+/m0/s1.

What are the key properties of (1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(6-amino-5-fluoropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 384.46 g/mol, XLogP of 1.58, 3 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-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172666783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).