[1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate

C21H26N6O4S — CID 176868771

IUPAC[1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
SMILESCc1coc(C2=CCN(c3nc4c(c(NC5(COC(N)=O)CCC5)n3)[S@](=O)CC4)CC2)n1
InChIInChI=1S/C21H26N6O4S/c1-13-11-30-18(23-13)14-3-8-27(9-4-14)20-24-15-5-10-32(29)16(15)17(25-20)26-21(6-2-7-21)12-31-19(22)28/h3,11H,2,4-10,12H2,1H3,(H2,22,28)(H,24,25,26)/t32-/m1/s1
InChIKeyILOFLEAQBPDXNT-JGCGQSQUSA-N
MW458.54 g/mol
LogP2.16
Rot. Bonds6

About [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate

[1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate (PubChem CID 176868771) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate.

Molecular Properties

Compound Name[1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
PubChem CID176868771
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name[1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
SMILESCc1coc(C2=CCN(c3nc4c(c(NC5(COC(N)=O)CCC5)n3)[S@](=O)CC4)CC2)n1
InChIInChI=1S/C21H26N6O4S/c1-13-11-30-18(23-13)14-3-8-27(9-4-14)20-24-15-5-10-32(29)16(15)17(25-20)26-21(6-2-7-21)12-31-19(22)28/h3,11H,2,4-10,12H2,1H3,(H2,22,28)(H,24,25,26)/t32-/m1/s1
InChIKeyILOFLEAQBPDXNT-JGCGQSQUSA-N
XLogP2.16
TPSA136.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate with MolForge

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Launch Full Analysis

Related Compounds

[1-[[2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-methylcarbamate
CID 176868862
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate
CID 176867286
[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate
CID 176869277
[1-[[(5R)-2-[(3aS,6aR)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
CID 176866821
2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine
CID 176866861
[1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
CID 176868497
[1-[[(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
CID 176868271
tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
CID 176867442
[2-methyl-2-[[(5S)-5-oxo-2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate
CID 176868179
3-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]-1,3-oxazolidin-2-one
CID 176868853
[2-[[(5R)-2-[4-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-2-methylpropyl] carbamate
CID 176868845
methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
CID 176867786

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
The IUPAC name of [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate (CID 176868771) is [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate.
What is the SMILES notation for [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
The canonical SMILES for [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate is Cc1coc(C2=CCN(c3nc4c(c(NC5(COC(N)=O)CCC5)n3)[S@](=O)CC4)CC2)n1.
What is the InChIKey of [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
The InChIKey is ILOFLEAQBPDXNT-JGCGQSQUSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-13-11-30-18(23-13)14-3-8-27(9-4-14)20-24-15-5-10-32(29)16(15)17(25-20)26-21(6-2-7-21)12-31-19(22)28/h3,11H,2,4-10,12H2,1H3,(H2,22,28)(H,24,25,26)/t32-/m1/s1.
What are the key properties of [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
[1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate has a molecular weight of 458.54 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[4-(4-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate is sourced from PubChem (CID 176868771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).