N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide

C46H48N10O6 — CID 164517098

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide
SMILESC#CCN(CCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIInChI=1S/C46H48N10O6/c1-6-21-55(22-11-16-42(58)48-33-14-10-13-30-32(33)28-56(45(30)61)38-17-18-43(59)52-44(38)60)24-23-53(3)39-26-40(62-5)36(25-35(39)49-41(57)7-2)51-46-47-20-19-34(50-46)31-27-54(4)37-15-9-8-12-29(31)37/h1,7-10,12-15,19-20,25-27,38H,2,11,16-18,21-24,28H2,3-5H3,(H,48,58)(H,49,57)(H,47,50,51)(H,52,59,60)
InChIKeyMTMBWVDGSVDKJC-UHFFFAOYSA-N
MW836.95 g/mol
LogP5.06
Rot. Bonds17

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide (PubChem CID 164517098) has the molecular formula C46H48N10O6 and a molecular weight of 836.95 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide
PubChem CID164517098
Molecular FormulaC46H48N10O6
Molecular Weight836.95 g/mol
Exact Mass836.38
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide
SMILESC#CCN(CCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIInChI=1S/C46H48N10O6/c1-6-21-55(22-11-16-42(58)48-33-14-10-13-30-32(33)28-56(45(30)61)38-17-18-43(59)52-44(38)60)24-23-53(3)39-26-40(62-5)36(25-35(39)49-41(57)7-2)51-46-47-20-19-34(50-46)31-27-54(4)37-15-9-8-12-29(31)37/h1,7-10,12-15,19-20,25-27,38H,2,11,16-18,21-24,28H2,3-5H3,(H,48,58)(H,49,57)(H,47,50,51)(H,52,59,60)
InChIKeyMTMBWVDGSVDKJC-UHFFFAOYSA-N
XLogP5.06
TPSA183.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide (CID 164517098) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide is C#CCN(CCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide?
The InChIKey is MTMBWVDGSVDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N10O6/c1-6-21-55(22-11-16-42(58)48-33-14-10-13-30-32(33)28-56(45(30)61)38-17-18-43(59)52-44(38)60)24-23-53(3)39-26-40(62-5)36(25-35(39)49-41(57)7-2)51-46-47-20-19-34(50-46)31-27-54(4)37-15-9-8-12-29(31)37/h1,7-10,12-15,19-20,25-27,38H,2,11,16-18,21-24,28H2,3-5H3,(H,48,58)(H,49,57)(H,47,50,51)(H,52,59,60).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide has a molecular weight of 836.95 g/mol, XLogP of 5.06, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-prop-2-ynylamino]butanamide is sourced from PubChem (CID 164517098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).