3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C29H34ClN5O2S — CID 146445164

IUPAC3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCN1CCN(Cc2c(C)cc(Cl)cc2-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C(C)C1
InChIInChI=1S/C29H34ClN5O2S/c1-6-33-7-8-34(17(3)12-33)14-21-16(2)9-18(30)10-20(21)25-26-22(31-15-32-25)11-19(38-26)13-35-27(36)23-24(28(35)37)29(23,4)5/h9-11,15,17,23-24H,6-8,12-14H2,1-5H3
InChIKeyKDHBCQFRHFLATE-UHFFFAOYSA-N
MW552.14 g/mol
LogP4.99
Rot. Bonds6

About 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 146445164) has the molecular formula C29H34ClN5O2S and a molecular weight of 552.14 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID146445164
Molecular FormulaC29H34ClN5O2S
Molecular Weight552.14 g/mol
Exact Mass551.21
IUPAC Name3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCN1CCN(Cc2c(C)cc(Cl)cc2-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C(C)C1
InChIInChI=1S/C29H34ClN5O2S/c1-6-33-7-8-34(17(3)12-33)14-21-16(2)9-18(30)10-20(21)25-26-22(31-15-32-25)11-19(38-26)13-35-27(36)23-24(28(35)37)29(23,4)5/h9-11,15,17,23-24H,6-8,12-14H2,1-5H3
InChIKeyKDHBCQFRHFLATE-UHFFFAOYSA-N
XLogP4.99
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.14
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 146445164) is 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCN1CCN(Cc2c(C)cc(Cl)cc2-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C(C)C1.
What is the InChIKey of 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KDHBCQFRHFLATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O2S/c1-6-33-7-8-34(17(3)12-33)14-21-16(2)9-18(30)10-20(21)25-26-22(31-15-32-25)11-19(38-26)13-35-27(36)23-24(28(35)37)29(23,4)5/h9-11,15,17,23-24H,6-8,12-14H2,1-5H3.
What are the key properties of 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 552.14 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 146445164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).