5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C23H29ClN6O2S — CID 123937009

IUPAC5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCc1cc(Cl)ccc1N1CCN(c2nc3c(c(NC4CCC(=O)N(C)C4)n2)[S@@](=O)CC3)CC1
InChIInChI=1S/C23H29ClN6O2S/c1-15-13-16(24)3-5-19(15)29-8-10-30(11-9-29)23-26-18-7-12-33(32)21(18)22(27-23)25-17-4-6-20(31)28(2)14-17/h3,5,13,17H,4,6-12,14H2,1-2H3,(H,25,26,27)/t17?,33-/m0/s1
InChIKeyUNTKTRVGRCCOGW-DUXWXSMNSA-N
MW489.05 g/mol
LogP2.46
Rot. Bonds4

About 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 123937009) has the molecular formula C23H29ClN6O2S and a molecular weight of 489.05 g/mol. Its IUPAC name is 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID123937009
Molecular FormulaC23H29ClN6O2S
Molecular Weight489.05 g/mol
Exact Mass488.18
IUPAC Name5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCc1cc(Cl)ccc1N1CCN(c2nc3c(c(NC4CCC(=O)N(C)C4)n2)[S@@](=O)CC3)CC1
InChIInChI=1S/C23H29ClN6O2S/c1-15-13-16(24)3-5-19(15)29-8-10-30(11-9-29)23-26-18-7-12-33(32)21(18)22(27-23)25-17-4-6-20(31)28(2)14-17/h3,5,13,17H,4,6-12,14H2,1-2H3,(H,25,26,27)/t17?,33-/m0/s1
InChIKeyUNTKTRVGRCCOGW-DUXWXSMNSA-N
XLogP2.46
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.05
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 123937009) is 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is Cc1cc(Cl)ccc1N1CCN(c2nc3c(c(NC4CCC(=O)N(C)C4)n2)[S@@](=O)CC3)CC1.
What is the InChIKey of 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is UNTKTRVGRCCOGW-DUXWXSMNSA-N. The full InChI is InChI=1S/C23H29ClN6O2S/c1-15-13-16(24)3-5-19(15)29-8-10-30(11-9-29)23-26-18-7-12-33(32)21(18)22(27-23)25-17-4-6-20(31)28(2)14-17/h3,5,13,17H,4,6-12,14H2,1-2H3,(H,25,26,27)/t17?,33-/m0/s1.
What are the key properties of 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 489.05 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 123937009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).