[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

C25H28ClN5O3S — CID 176868271

IUPAC[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
SMILESNC(=O)OCC1(Nc2nc(N3C[C@H]4CC(c5ccc(Cl)cc5)=C[C@H]4C3)nc3c2[S@](=O)CC3)CCC1
InChIInChI=1S/C25H28ClN5O3S/c26-19-4-2-15(3-5-19)16-10-17-12-31(13-18(17)11-16)24-28-20-6-9-35(33)21(20)22(29-24)30-25(7-1-8-25)14-34-23(27)32/h2-5,10,17-18H,1,6-9,11-14H2,(H2,27,32)(H,28,29,30)/t17-,18+,35+/m0/s1
InChIKeyFTFAJUJUMPXCBU-IQOJALNRSA-N
MW514.05 g/mol
LogP3.76
Rot. Bonds6

About [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

[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 (PubChem CID 176868271) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176868271
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC Name[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
SMILESNC(=O)OCC1(Nc2nc(N3C[C@H]4CC(c5ccc(Cl)cc5)=C[C@H]4C3)nc3c2[S@](=O)CC3)CCC1
InChIInChI=1S/C25H28ClN5O3S/c26-19-4-2-15(3-5-19)16-10-17-12-31(13-18(17)11-16)24-28-20-6-9-35(33)21(20)22(29-24)30-25(7-1-8-25)14-34-23(27)32/h2-5,10,17-18H,1,6-9,11-14H2,(H2,27,32)(H,28,29,30)/t17-,18+,35+/m0/s1
InChIKeyFTFAJUJUMPXCBU-IQOJALNRSA-N
XLogP3.76
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(=O)OCC1(Nc2nc(N3C[C@H]4CC(c5ccc(Cl)cc5)=C[C@H]4C3)nc3c2[S@](=O)CC3)CCC1.
What is the InChIKey of [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?
The InChIKey is FTFAJUJUMPXCBU-IQOJALNRSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c26-19-4-2-15(3-5-19)16-10-17-12-31(13-18(17)11-16)24-28-20-6-9-35(33)21(20)22(29-24)30-25(7-1-8-25)14-34-23(27)32/h2-5,10,17-18H,1,6-9,11-14H2,(H2,27,32)(H,28,29,30)/t17-,18+,35+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 514.05 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176868271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).