3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C39H46N8O4S — CID 156817481

IUPAC3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCC(C)n1ncc(-c2ccnc(NC3CCC(NCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)n2)c1CC1CC1
InChIInChI=1S/C39H46N8O4S/c1-23(2)47-34(17-24-3-4-24)29(19-42-47)32-15-16-40-39(44-32)43-27-9-7-26(8-10-27)41-18-25-5-11-28(12-6-25)51-21-35-30-20-46(38(50)31(30)22-52-35)33-13-14-36(48)45-37(33)49/h5-6,11-12,15-16,19,22-24,26-27,33,41H,3-4,7-10,13-14,17-18,20-21H2,1-2H3,(H,40,43,44)(H,45,48,49)
InChIKeyIFOUBJNNEGGZIU-UHFFFAOYSA-N
MW722.92 g/mol
LogP5.79
Rot. Bonds13

About 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 156817481) has the molecular formula C39H46N8O4S and a molecular weight of 722.92 g/mol. Its IUPAC name is 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
PubChem CID156817481
Molecular FormulaC39H46N8O4S
Molecular Weight722.92 g/mol
Exact Mass722.34
IUPAC Name3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCC(C)n1ncc(-c2ccnc(NC3CCC(NCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)n2)c1CC1CC1
InChIInChI=1S/C39H46N8O4S/c1-23(2)47-34(17-24-3-4-24)29(19-42-47)32-15-16-40-39(44-32)43-27-9-7-26(8-10-27)41-18-25-5-11-28(12-6-25)51-21-35-30-20-46(38(50)31(30)22-52-35)33-13-14-36(48)45-37(33)49/h5-6,11-12,15-16,19,22-24,26-27,33,41H,3-4,7-10,13-14,17-18,20-21H2,1-2H3,(H,40,43,44)(H,45,48,49)
InChIKeyIFOUBJNNEGGZIU-UHFFFAOYSA-N
XLogP5.79
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 156817481) is 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is CC(C)n1ncc(-c2ccnc(NC3CCC(NCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)n2)c1CC1CC1.
What is the InChIKey of 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The InChIKey is IFOUBJNNEGGZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O4S/c1-23(2)47-34(17-24-3-4-24)29(19-42-47)32-15-16-40-39(44-32)43-27-9-7-26(8-10-27)41-18-25-5-11-28(12-6-25)51-21-35-30-20-46(38(50)31(30)22-52-35)33-13-14-36(48)45-37(33)49/h5-6,11-12,15-16,19,22-24,26-27,33,41H,3-4,7-10,13-14,17-18,20-21H2,1-2H3,(H,40,43,44)(H,45,48,49).
What are the key properties of 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 722.92 g/mol, XLogP of 5.79, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 156817481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).