(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C33H34N6O5 — CID 46199012

IUPAC(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(c2ccc(OC)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1
InChIInChI=1S/C33H34N6O5/c1-4-37-15-17-38(18-16-37)28-12-11-27(44-3)29(34-28)23-7-5-22(6-8-23)13-14-33(31(41)35-32(42)36-33)21-39-20-24-9-10-25(43-2)19-26(24)30(39)40/h5-12,19H,4,15-18,20-21H2,1-3H3,(H2,35,36,41,42)/t33-/m1/s1
InChIKeyYJTJUEGLSJUQSI-MGBGTMOVSA-N
MW594.67 g/mol
LogP2.49
Rot. Bonds7

About (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199012) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46199012
Molecular FormulaC33H34N6O5
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(c2ccc(OC)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1
InChIInChI=1S/C33H34N6O5/c1-4-37-15-17-38(18-16-37)28-12-11-27(44-3)29(34-28)23-7-5-22(6-8-23)13-14-33(31(41)35-32(42)36-33)21-39-20-24-9-10-25(43-2)19-26(24)30(39)40/h5-12,19H,4,15-18,20-21H2,1-3H3,(H2,35,36,41,42)/t33-/m1/s1
InChIKeyYJTJUEGLSJUQSI-MGBGTMOVSA-N
XLogP2.49
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199012) is (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(c2ccc(OC)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1.
What is the InChIKey of (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is YJTJUEGLSJUQSI-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-4-37-15-17-38(18-16-37)28-12-11-27(44-3)29(34-28)23-7-5-22(6-8-23)13-14-33(31(41)35-32(42)36-33)21-39-20-24-9-10-25(43-2)19-26(24)30(39)40/h5-12,19H,4,15-18,20-21H2,1-3H3,(H2,35,36,41,42)/t33-/m1/s1.
What are the key properties of (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 594.67 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-methoxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).