3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C27H31FN8S — CID 138106689

IUPAC3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccccc4C4CCN([C@H]5C[C@@H]6CC[C@H]5C6)CC4F)nc3N)ncnc12
InChIInChI=1S/C27H31FN8S/c1-15-13-37-24-23(15)30-14-31-25(24)36-26(29)33-27(34-36)32-21-5-3-2-4-19(21)18-8-9-35(12-20(18)28)22-11-16-6-7-17(22)10-16/h2-5,13-14,16-18,20,22H,6-12H2,1H3,(H3,29,32,33,34)/t16-,17+,18?,20?,22+/m1/s1
InChIKeyZUUUOUUSMNPWJE-VUKPSZMZSA-N
MW518.67 g/mol
LogP5.22
Rot. Bonds5

About 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 138106689) has the molecular formula C27H31FN8S and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID138106689
Molecular FormulaC27H31FN8S
Molecular Weight518.67 g/mol
Exact Mass518.24
IUPAC Name3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccccc4C4CCN([C@H]5C[C@@H]6CC[C@H]5C6)CC4F)nc3N)ncnc12
InChIInChI=1S/C27H31FN8S/c1-15-13-37-24-23(15)30-14-31-25(24)36-26(29)33-27(34-36)32-21-5-3-2-4-19(21)18-8-9-35(12-20(18)28)22-11-16-6-7-17(22)10-16/h2-5,13-14,16-18,20,22H,6-12H2,1H3,(H3,29,32,33,34)/t16-,17+,18?,20?,22+/m1/s1
InChIKeyZUUUOUUSMNPWJE-VUKPSZMZSA-N
XLogP5.22
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 138106689) is 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccccc4C4CCN([C@H]5C[C@@H]6CC[C@H]5C6)CC4F)nc3N)ncnc12.
What is the InChIKey of 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is ZUUUOUUSMNPWJE-VUKPSZMZSA-N. The full InChI is InChI=1S/C27H31FN8S/c1-15-13-37-24-23(15)30-14-31-25(24)36-26(29)33-27(34-36)32-21-5-3-2-4-19(21)18-8-9-35(12-20(18)28)22-11-16-6-7-17(22)10-16/h2-5,13-14,16-18,20,22H,6-12H2,1H3,(H3,29,32,33,34)/t16-,17+,18?,20?,22+/m1/s1.
What are the key properties of 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 518.67 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-fluoropiperidin-4-yl]phenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 138106689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).