5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen

C37H46N8O7 — CID 156867217

IUPAC5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CCN(CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)[C@@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H].[H][H]
InChIInChI=1S/C37H42N8O7.2H2/c1-22-20-44(31-19-29(40-21-41-31)33(39)27-18-24(4-6-28(27)38)52-37(2)9-10-37)12-11-43(22)13-14-50-15-16-51-23-3-5-25-26(17-23)36(49)45(35(25)48)30-7-8-32(46)42-34(30)47;;/h3-6,17-19,21-22,30,39H,7-16,20,38H2,1-2H3,(H,42,46,47);2*1H/b39-33-;;/t22-,30?;;/m0../s1
InChIKeyRQQMCUSWPGREOB-QLYZJFHKSA-N
MW714.82 g/mol
LogP2.91
Rot. Bonds13

About 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen

5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen (PubChem CID 156867217) has the molecular formula C37H46N8O7 and a molecular weight of 714.82 g/mol. Its IUPAC name is 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen.

Molecular Properties

Compound Name5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen
PubChem CID156867217
Molecular FormulaC37H46N8O7
Molecular Weight714.82 g/mol
Exact Mass714.35
IUPAC Name5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CCN(CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)[C@@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H].[H][H]
InChIInChI=1S/C37H42N8O7.2H2/c1-22-20-44(31-19-29(40-21-41-31)33(39)27-18-24(4-6-28(27)38)52-37(2)9-10-37)12-11-43(22)13-14-50-15-16-51-23-3-5-25-26(17-23)36(49)45(35(25)48)30-7-8-32(46)42-34(30)47;;/h3-6,17-19,21-22,30,39H,7-16,20,38H2,1-2H3,(H,42,46,47);2*1H/b39-33-;;/t22-,30?;;/m0../s1
InChIKeyRQQMCUSWPGREOB-QLYZJFHKSA-N
XLogP2.91
TPSA193.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen?
The IUPAC name of 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen (CID 156867217) is 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen.
What is the SMILES notation for 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen?
The canonical SMILES for 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen is [H]/N=C(\c1cc(N2CCN(CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)[C@@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H].[H][H].
What is the InChIKey of 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen?
The InChIKey is RQQMCUSWPGREOB-QLYZJFHKSA-N. The full InChI is InChI=1S/C37H42N8O7.2H2/c1-22-20-44(31-19-29(40-21-41-31)33(39)27-18-24(4-6-28(27)38)52-37(2)9-10-37)12-11-43(22)13-14-50-15-16-51-23-3-5-25-26(17-23)36(49)45(35(25)48)30-7-8-32(46)42-34(30)47;;/h3-6,17-19,21-22,30,39H,7-16,20,38H2,1-2H3,(H,42,46,47);2*1H/b39-33-;;/t22-,30?;;/m0../s1.
What are the key properties of 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen?
5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen has a molecular weight of 714.82 g/mol, XLogP of 2.91, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(2S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen is sourced from PubChem (CID 156867217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).