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

C31H33ClN6O4 — CID 135146317

IUPACN-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C31H33ClN6O4/c1-20-23(4-2-6-25(20)37-30(41)27-10-8-21(18-35-27)16-33-12-14-39)24-5-3-7-26(29(24)32)38-31(42)28-11-9-22(19-36-28)17-34-13-15-40/h2-11,18-19,33-34,39-40H,12-17H2,1H3,(H,37,41)(H,38,42)
InChIKeyXCQYFNZAXNCHOY-UHFFFAOYSA-N
MW589.10 g/mol
LogP3.77
Rot. Bonds13

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

N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 135146317) has the molecular formula C31H33ClN6O4 and a molecular weight of 589.10 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID135146317
Molecular FormulaC31H33ClN6O4
Molecular Weight589.10 g/mol
Exact Mass588.23
IUPAC NameN-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C31H33ClN6O4/c1-20-23(4-2-6-25(20)37-30(41)27-10-8-21(18-35-27)16-33-12-14-39)24-5-3-7-26(29(24)32)38-31(42)28-11-9-22(19-36-28)17-34-13-15-40/h2-11,18-19,33-34,39-40H,12-17H2,1H3,(H,37,41)(H,38,42)
InChIKeyXCQYFNZAXNCHOY-UHFFFAOYSA-N
XLogP3.77
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 139537190
CID 139537190
CID 129240409
CID 129240409
CID 126593951
CID 126593951
CID 129240415
CID 129240415
CID 44449391
CID 44449391
CID 72704044
CID 72704044
CID 139375032
CID 139375032
CID 139375139
CID 139375139
CID 139375162
CID 139375162
CID 139375166
CID 139375166
CID 139375258
CID 139375258
CID 139375261
CID 139375261

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 135146317) is N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl.
What is the InChIKey of N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is XCQYFNZAXNCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O4/c1-20-23(4-2-6-25(20)37-30(41)27-10-8-21(18-35-27)16-33-12-14-39)24-5-3-7-26(29(24)32)38-31(42)28-11-9-22(19-36-28)17-34-13-15-40/h2-11,18-19,33-34,39-40H,12-17H2,1H3,(H,37,41)(H,38,42).
What are the key properties of N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 589.10 g/mol, XLogP of 3.77, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 135146317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).