tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate

C25H35N5O2S — CID 167526353

IUPACtert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCSc1nc2c(c(N3CCC(N(C)C(=O)OC(C)(C)C)C3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H35N5O2S/c1-25(2,3)32-24(31)28(4)19-11-14-30(16-19)22-20-12-13-29(15-18-9-7-6-8-10-18)17-21(20)26-23(27-22)33-5/h6-10,19H,11-17H2,1-5H3
InChIKeyPKDJFXJWMCDGMW-UHFFFAOYSA-N
MW469.66 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 167526353) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID167526353
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Nametert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCSc1nc2c(c(N3CCC(N(C)C(=O)OC(C)(C)C)C3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H35N5O2S/c1-25(2,3)32-24(31)28(4)19-11-14-30(16-19)22-20-12-13-29(15-18-9-7-6-8-10-18)17-21(20)26-23(27-22)33-5/h6-10,19H,11-17H2,1-5H3
InChIKeyPKDJFXJWMCDGMW-UHFFFAOYSA-N
XLogP4.20
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate (CID 167526353) is tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate is CSc1nc2c(c(N3CCC(N(C)C(=O)OC(C)(C)C)C3)n1)CCN(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is PKDJFXJWMCDGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-25(2,3)32-24(31)28(4)19-11-14-30(16-19)22-20-12-13-29(15-18-9-7-6-8-10-18)17-21(20)26-23(27-22)33-5/h6-10,19H,11-17H2,1-5H3.
What are the key properties of tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 469.66 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 167526353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).