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

C19H17FN8S — CID 56603393

IUPACN-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESFc1cnc(Nc2nc3c(s2)CCN(CCc2ccccn2)c2[nH]ncc2-3)nc1
InChIInChI=1S/C19H17FN8S/c20-12-9-22-18(23-10-12)26-19-25-16-14-11-24-27-17(14)28(8-5-15(16)29-19)7-4-13-3-1-2-6-21-13/h1-3,6,9-11H,4-5,7-8H2,(H,24,27)(H,22,23,25,26)
InChIKeyPCYJMBMTIKPAJS-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.21
Rot. Bonds5

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

N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 56603393) has the molecular formula C19H17FN8S and a molecular weight of 408.47 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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 NameN-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID56603393
Molecular FormulaC19H17FN8S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESFc1cnc(Nc2nc3c(s2)CCN(CCc2ccccn2)c2[nH]ncc2-3)nc1
InChIInChI=1S/C19H17FN8S/c20-12-9-22-18(23-10-12)26-19-25-16-14-11-24-27-17(14)28(8-5-15(16)29-19)7-4-13-3-1-2-6-21-13/h1-3,6,9-11H,4-5,7-8H2,(H,24,27)(H,22,23,25,26)
InChIKeyPCYJMBMTIKPAJS-UHFFFAOYSA-N
XLogP3.21
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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 N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 56603393) is N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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 N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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 N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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(CCc2ccccn2)c2[nH]ncc2-3)nc1.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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 PCYJMBMTIKPAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8S/c20-12-9-22-18(23-10-12)26-19-25-16-14-11-24-27-17(14)28(8-5-15(16)29-19)7-4-13-3-1-2-6-21-13/h1-3,6,9-11H,4-5,7-8H2,(H,24,27)(H,22,23,25,26).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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 408.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-(2-pyridin-2-ylethyl)-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 56603393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).