tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H27N5O2S — CID 175816287

IUPACtert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CC=NC2
InChIInChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)24-12-5-6-13(24)11-23(10-12)16-14-7-8-20-9-15(14)21-17(22-16)27-4/h8,12-13H,5-7,9-11H2,1-4H3/t12-,13+
InChIKeyRPNMCAJMUXBQDM-BETUJISGSA-N
MW389.53 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175816287) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175816287
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Nametert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CC=NC2
InChIInChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)24-12-5-6-13(24)11-23(10-12)16-14-7-8-20-9-15(14)21-17(22-16)27-4/h8,12-13H,5-7,9-11H2,1-4H3/t12-,13+
InChIKeyRPNMCAJMUXBQDM-BETUJISGSA-N
XLogP2.91
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175816287) is tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CSc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CC=NC2.
What is the InChIKey of tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RPNMCAJMUXBQDM-BETUJISGSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)24-12-5-6-13(24)11-23(10-12)16-14-7-8-20-9-15(14)21-17(22-16)27-4/h8,12-13H,5-7,9-11H2,1-4H3/t12-,13+.
What are the key properties of tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 389.53 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(2-methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175816287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).