N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C33H37ClN6O4 — CID 170696980

IUPACN-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C33H37ClN6O4/c1-21-25(4-3-5-27(21)39-32(42)29-8-6-22(19-38-29)18-35-14-15-41)31-30(34)26(10-13-36-31)28-9-7-23(33(40-28)43-2)20-37-24-11-16-44-17-12-24/h3-10,13,19,24,35,37,41H,11-12,14-18,20H2,1-2H3,(H,39,42)
InChIKeyFDGKNLLKZUOGKU-UHFFFAOYSA-N
MW617.15 g/mol
LogP4.78
Rot. Bonds12

About N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 170696980) has the molecular formula C33H37ClN6O4 and a molecular weight of 617.15 g/mol. Its IUPAC name is N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID170696980
Molecular FormulaC33H37ClN6O4
Molecular Weight617.15 g/mol
Exact Mass616.26
IUPAC NameN-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C33H37ClN6O4/c1-21-25(4-3-5-27(21)39-32(42)29-8-6-22(19-38-29)18-35-14-15-41)31-30(34)26(10-13-36-31)28-9-7-23(33(40-28)43-2)20-37-24-11-16-44-17-12-24/h3-10,13,19,24,35,37,41H,11-12,14-18,20H2,1-2H3,(H,39,42)
InChIKeyFDGKNLLKZUOGKU-UHFFFAOYSA-N
XLogP4.78
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.15
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 170696980) is N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2Cl)ccc1CNC1CCOCC1.
What is the InChIKey of N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is FDGKNLLKZUOGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O4/c1-21-25(4-3-5-27(21)39-32(42)29-8-6-22(19-38-29)18-35-14-15-41)31-30(34)26(10-13-36-31)28-9-7-23(33(40-28)43-2)20-37-24-11-16-44-17-12-24/h3-10,13,19,24,35,37,41H,11-12,14-18,20H2,1-2H3,(H,39,42).
What are the key properties of N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 617.15 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170696980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).