9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C19H18FN9S — CID 71667005

About 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 71667005) has the molecular formula C19H18FN9S and a molecular weight of 423.48 g/mol. Its IUPAC name is 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

• Compound Name: 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
• PubChem CID: 71667005
• Molecular Formula: C19H18FN9S
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.14
• IUPAC Name: 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
• SMILES: Fc1cnc(Nc2nc3c(s2)CCN(Cc2cnn(C4CC4)c2)c2[nH]ncc2-3)nc1
• InChI: InChI=1S/C19H18FN9S/c20-12-6-21-18(22-7-12)26-19-25-16-14-8-23-27-17(14)28(4-3-15(16)30-19)9-11-5-24-29(10-11)13-1-2-13/h5-8,10,13H,1-4,9H2,(H,23,27)(H,21,22,25,26)
• InChIKey: CMDJSXZMIJBIKO-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?

The IUPAC name of 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 71667005) is 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

What is the SMILES notation for 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?

The canonical SMILES for 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is Fc1cnc(Nc2nc3c(s2)CCN(Cc2cnn(C4CC4)c2)c2[nH]ncc2-3)nc1.

What is the InChIKey of 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?

The InChIKey is CMDJSXZMIJBIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN9S/c20-12-6-21-18(22-7-12)26-19-25-16-14-8-23-27-17(14)28(4-3-15(16)30-19)9-11-5-24-29(10-11)13-1-2-13/h5-8,10,13H,1-4,9H2,(H,23,27)(H,21,22,25,26).

What are the key properties of 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?

9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 423.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 71667005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).