N-(5-fluoropyrimidin-2-yl)-9-[(4-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 56603337

IUPACN-(5-fluoropyrimidin-2-yl)-9-[(4-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
SMILESCc1ccnc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)c1
InChIInChI=1S/C19H17FN8S/c1-11-2-4-21-13(6-11)10-28-5-3-15-16(14-9-24-27-17(14)28)25-19(29-15)26-18-22-7-12(20)8-23-18/h2,4,6-9H,3,5,10H2,1H3,(H,24,27)(H,22,23,25,26)
InChIKeyGCOUWKHJAJEFKP-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.47
Rot. Bonds4

About N-(5-fluoropyrimidin-2-yl)-9-[(4-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-[(4-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 56603337) has the molecular formula C19H17FN8S and a molecular weight of 408.47 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-[(4-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-[(4-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 CID56603337
Molecular FormulaC19H17FN8S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-[(4-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
SMILESCc1ccnc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)c1
InChIInChI=1S/C19H17FN8S/c1-11-2-4-21-13(6-11)10-28-5-3-15-16(14-9-24-27-17(14)28)25-19(29-15)26-18-22-7-12(20)8-23-18/h2,4,6-9H,3,5,10H2,1H3,(H,24,27)(H,22,23,25,26)
InChIKeyGCOUWKHJAJEFKP-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

Analyze N-(5-fluoropyrimidin-2-yl)-9-[(4-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 with MolForge

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Related Compounds

N-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56602969
9-ethyl-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 56603036
N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603093
N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666724
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
9-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-N-(4-methoxypyrimidin-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 71667715
9-[(4-cyclopropyl-1-methylpyrrol-2-yl)methyl]-N-(4-methoxypyrimidin-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 71667576
9-[(3,3-difluorocyclobutyl)methyl]-N-(4-methoxypyrimidin-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 71666574
N-(4-methylpyrimidin-2-yl)-9-(oxan-4-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666867
9-[[1-(methoxymethyl)cyclopropyl]methyl]-N-(4-methoxypyrimidin-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 71666573
N-(4-methylpyrimidin-2-yl)-9-(oxetan-3-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666863
2-[4-(methylamino)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-9-yl]ethanol
CID 158553470

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(4-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-[(4-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 56603337) is N-(5-fluoropyrimidin-2-yl)-9-[(4-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-[(4-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-[(4-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 Cc1ccnc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)c1.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-[(4-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 GCOUWKHJAJEFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8S/c1-11-2-4-21-13(6-11)10-28-5-3-15-16(14-9-24-27-17(14)28)25-19(29-15)26-18-22-7-12(20)8-23-18/h2,4,6-9H,3,5,10H2,1H3,(H,24,27)(H,22,23,25,26).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-[(4-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-[(4-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-[(4-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 56603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).