1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C32H30ClN7O2 — CID 87227557

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)Cc1ccc(NN2C=Cc3cc(C#CCNC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3C2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-38(2)20-23-7-10-27(11-8-23)37-40-16-13-25-17-28(35-19-26(25)22-40)5-3-14-34-31(41)29-6-4-15-39(32(29)42)21-24-9-12-30(33)36-18-24/h4,6-13,15-19,37H,14,20-22H2,1-2H3,(H,34,41)
InChIKeyDKVBGZHRQLSUFN-UHFFFAOYSA-N
MW580.09 g/mol
LogP4.00
Rot. Bonds8

About 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 87227557) has the molecular formula C32H30ClN7O2 and a molecular weight of 580.09 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID87227557
Molecular FormulaC32H30ClN7O2
Molecular Weight580.09 g/mol
Exact Mass579.21
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)Cc1ccc(NN2C=Cc3cc(C#CCNC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3C2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-38(2)20-23-7-10-27(11-8-23)37-40-16-13-25-17-28(35-19-26(25)22-40)5-3-14-34-31(41)29-6-4-15-39(32(29)42)21-24-9-12-30(33)36-18-24/h4,6-13,15-19,37H,14,20-22H2,1-2H3,(H,34,41)
InChIKeyDKVBGZHRQLSUFN-UHFFFAOYSA-N
XLogP4.00
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 87227557) is 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CN(C)Cc1ccc(NN2C=Cc3cc(C#CCNC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3C2)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is DKVBGZHRQLSUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN7O2/c1-38(2)20-23-7-10-27(11-8-23)37-40-16-13-25-17-28(35-19-26(25)22-40)5-3-14-34-31(41)29-6-4-15-39(32(29)42)21-24-9-12-30(33)36-18-24/h4,6-13,15-19,37H,14,20-22H2,1-2H3,(H,34,41).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 580.09 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 87227557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).