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

C37H41FN8O4S — CID 166681511

IUPAC(3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2nc(NC3CCC(NCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C37H41FN8O4S/c1-45-31(14-21-2-3-21)26(16-41-45)34-29(38)17-40-37(44-34)42-24-8-6-23(7-9-24)39-15-22-4-10-25(11-5-22)50-19-32-27-18-46(36(49)28(27)20-51-32)30-12-13-33(47)43-35(30)48/h4-5,10-11,16-17,20-21,23-24,30,39H,2-3,6-9,12-15,18-19H2,1H3,(H,40,42,44)(H,43,47,48)/t23?,24?,30-/m0/s1
InChIKeyLYWCCBDFULHWOO-YFIBMDDPSA-N
MW712.85 g/mol
LogP4.88
Rot. Bonds12

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

(3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 166681511) has the molecular formula C37H41FN8O4S and a molecular weight of 712.85 g/mol. Its IUPAC name is (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 Name(3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
PubChem CID166681511
Molecular FormulaC37H41FN8O4S
Molecular Weight712.85 g/mol
Exact Mass712.30
IUPAC Name(3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2nc(NC3CCC(NCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C37H41FN8O4S/c1-45-31(14-21-2-3-21)26(16-41-45)34-29(38)17-40-37(44-34)42-24-8-6-23(7-9-24)39-15-22-4-10-25(11-5-22)50-19-32-27-18-46(36(49)28(27)20-51-32)30-12-13-33(47)43-35(30)48/h4-5,10-11,16-17,20-21,23-24,30,39H,2-3,6-9,12-15,18-19H2,1H3,(H,40,42,44)(H,43,47,48)/t23?,24?,30-/m0/s1
InChIKeyLYWCCBDFULHWOO-YFIBMDDPSA-N
XLogP4.88
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 166681511) is (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 LYWCCBDFULHWOO-YFIBMDDPSA-N. The full InChI is InChI=1S/C37H41FN8O4S/c1-45-31(14-21-2-3-21)26(16-41-45)34-29(38)17-40-37(44-34)42-24-8-6-23(7-9-24)39-15-22-4-10-25(11-5-22)50-19-32-27-18-46(36(49)28(27)20-51-32)30-12-13-33(47)43-35(30)48/h4-5,10-11,16-17,20-21,23-24,30,39H,2-3,6-9,12-15,18-19H2,1H3,(H,40,42,44)(H,43,47,48)/t23?,24?,30-/m0/s1.
What are the key properties of (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
(3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 712.85 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-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 166681511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).