N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C33H34ClN7O4 — CID 135146343

IUPACN-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN3CCN(C)C3=O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C33H34ClN7O4/c1-21-24(25-6-4-8-27(30(25)34)39-32(44)28-11-9-22(18-36-28)17-35-13-16-42)5-3-7-26(21)38-31(43)29-12-10-23(19-37-29)20-41-15-14-40(2)33(41)45/h3-12,18-19,35,42H,13-17,20H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyBJRCMTFTIIMQOG-UHFFFAOYSA-N
MW628.13 g/mol
LogP4.56
Rot. Bonds11

About N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 135146343) has the molecular formula C33H34ClN7O4 and a molecular weight of 628.13 g/mol. Its IUPAC name is N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID135146343
Molecular FormulaC33H34ClN7O4
Molecular Weight628.13 g/mol
Exact Mass627.24
IUPAC NameN-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN3CCN(C)C3=O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C33H34ClN7O4/c1-21-24(25-6-4-8-27(30(25)34)39-32(44)28-11-9-22(18-36-28)17-35-13-16-42)5-3-7-26(21)38-31(43)29-12-10-23(19-37-29)20-41-15-14-40(2)33(41)45/h3-12,18-19,35,42H,13-17,20H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyBJRCMTFTIIMQOG-UHFFFAOYSA-N
XLogP4.56
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.13
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 135146343) is N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CN3CCN(C)C3=O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl.
What is the InChIKey of N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is BJRCMTFTIIMQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN7O4/c1-21-24(25-6-4-8-27(30(25)34)39-32(44)28-11-9-22(18-36-28)17-35-13-16-42)5-3-7-26(21)38-31(43)29-12-10-23(19-37-29)20-41-15-14-40(2)33(41)45/h3-12,18-19,35,42H,13-17,20H2,1-2H3,(H,38,43)(H,39,44).
What are the key properties of N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 628.13 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 135146343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).