methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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

C24H28ClN7O3S — CID 176869274

IUPACmethyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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
SMILESCOC(=O)NCC1(Nc2nc(N3C[C@@H]4CC(c5ncc(Cl)cn5)=C[C@@H]4C3)nc3c2[S@@](=O)CC3)CCC1
InChIInChI=1S/C24H28ClN7O3S/c1-35-23(33)28-13-24(4-2-5-24)31-21-19-18(3-6-36(19)34)29-22(30-21)32-11-15-7-14(8-16(15)12-32)20-26-9-17(25)10-27-20/h7,9-10,15-16H,2-6,8,11-13H2,1H3,(H,28,33)(H,29,30,31)/t15-,16+,36+/m1/s1
InChIKeyJPLWKLOTTMCDTH-NWKVCXNDSA-N
MW530.05 g/mol
LogP2.81
Rot. Bonds6

About methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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

methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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 (PubChem CID 176869274) has the molecular formula C24H28ClN7O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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.

Molecular Properties

Compound Namemethyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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
PubChem CID176869274
Molecular FormulaC24H28ClN7O3S
Molecular Weight530.05 g/mol
Exact Mass529.17
IUPAC Namemethyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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
SMILESCOC(=O)NCC1(Nc2nc(N3C[C@@H]4CC(c5ncc(Cl)cn5)=C[C@@H]4C3)nc3c2[S@@](=O)CC3)CCC1
InChIInChI=1S/C24H28ClN7O3S/c1-35-23(33)28-13-24(4-2-5-24)31-21-19-18(3-6-36(19)34)29-22(30-21)32-11-15-7-14(8-16(15)12-32)20-26-9-17(25)10-27-20/h7,9-10,15-16H,2-6,8,11-13H2,1H3,(H,28,33)(H,29,30,31)/t15-,16+,36+/m1/s1
InChIKeyJPLWKLOTTMCDTH-NWKVCXNDSA-N
XLogP2.81
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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?
The IUPAC name of methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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 176869274) is methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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.
What is the SMILES notation for methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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?
The canonical SMILES for methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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 is COC(=O)NCC1(Nc2nc(N3C[C@@H]4CC(c5ncc(Cl)cn5)=C[C@@H]4C3)nc3c2[S@@](=O)CC3)CCC1.
What is the InChIKey of methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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?
The InChIKey is JPLWKLOTTMCDTH-NWKVCXNDSA-N. The full InChI is InChI=1S/C24H28ClN7O3S/c1-35-23(33)28-13-24(4-2-5-24)31-21-19-18(3-6-36(19)34)29-22(30-21)32-11-15-7-14(8-16(15)12-32)20-26-9-17(25)10-27-20/h7,9-10,15-16H,2-6,8,11-13H2,1H3,(H,28,33)(H,29,30,31)/t15-,16+,36+/m1/s1.
What are the key properties of methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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?
methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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 has a molecular weight of 530.05 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[[(5S)-2-[(3aS,6aR)-5-(5-chloropyrimidin-2-yl)-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 is sourced from PubChem (CID 176869274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).