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

C24H33N5O2S — CID 134325648

IUPACtert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H33N5O2S/c1-24(2,3)31-23(30)29-14-12-28(13-15-29)21-19-10-11-27(16-18-8-6-5-7-9-18)17-20(19)25-22(26-21)32-4/h5-9H,10-17H2,1-4H3
InChIKeyRBKXABXKRPKTHJ-UHFFFAOYSA-N
MW455.63 g/mol
LogP3.81
Rot. Bonds4

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

tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 134325648) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID134325648
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Nametert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H33N5O2S/c1-24(2,3)31-23(30)29-14-12-28(13-15-29)21-19-10-11-27(16-18-8-6-5-7-9-18)17-20(19)25-22(26-21)32-4/h5-9H,10-17H2,1-4H3
InChIKeyRBKXABXKRPKTHJ-UHFFFAOYSA-N
XLogP3.81
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326031
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 156665611
tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156843179
tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate
CID 167080460
tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 59511242
7-benzyl-2-propan-2-yl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 46953773
tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142595115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 134325648) is tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is RBKXABXKRPKTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-24(2,3)31-23(30)29-14-12-28(13-15-29)21-19-10-11-27(16-18-8-6-5-7-9-18)17-20(19)25-22(26-21)32-4/h5-9H,10-17H2,1-4H3.
What are the key properties of tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 455.63 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 134325648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).