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

C19H17FN8S — CID 56603392

IUPACN-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1cccc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)n1
InChIInChI=1S/C19H17FN8S/c1-11-3-2-4-13(24-11)10-28-6-5-15-16(14-9-23-27-17(14)28)25-19(29-15)26-18-21-7-12(20)8-22-18/h2-4,7-9H,5-6,10H2,1H3,(H,23,27)(H,21,22,25,26)
InChIKeyWGZJLHYYSPGVDO-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.47
Rot. Bonds4

About N-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 56603392) has the molecular formula C19H17FN8S and a molecular weight of 408.47 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID56603392
Molecular FormulaC19H17FN8S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1cccc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)n1
InChIInChI=1S/C19H17FN8S/c1-11-3-2-4-13(24-11)10-28-6-5-15-16(14-9-23-27-17(14)28)25-19(29-15)26-18-21-7-12(20)8-22-18/h2-4,7-9H,5-6,10H2,1H3,(H,23,27)(H,21,22,25,26)
InChIKeyWGZJLHYYSPGVDO-UHFFFAOYSA-N
XLogP3.47
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 56603392) is N-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is Cc1cccc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)n1.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-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 WGZJLHYYSPGVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8S/c1-11-3-2-4-13(24-11)10-28-6-5-15-16(14-9-23-27-17(14)28)25-19(29-15)26-18-21-7-12(20)8-22-18/h2-4,7-9H,5-6,10H2,1H3,(H,23,27)(H,21,22,25,26).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-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 3.47, 4 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-[(6-methyl-2-pyridinyl)methyl]-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 56603392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).