N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide

C27H31N7O3 — CID 174217259

IUPACN-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide
SMILESCN(C)CCOc1ccc(NC(=O)c2cccc(CNN3C=CC(c4cn[nH]c4)=C4OCCC43)c2)nc1
InChIInChI=1S/C27H31N7O3/c1-33(2)11-13-36-22-6-7-25(28-18-22)32-27(35)20-5-3-4-19(14-20)15-31-34-10-8-23(21-16-29-30-17-21)26-24(34)9-12-37-26/h3-8,10,14,16-18,24,31H,9,11-13,15H2,1-2H3,(H,29,30)(H,28,32,35)
InChIKeySBSDTMRKCQHWKO-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.03
Rot. Bonds10

About N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide

N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide (PubChem CID 174217259) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide
PubChem CID174217259
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC NameN-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide
SMILESCN(C)CCOc1ccc(NC(=O)c2cccc(CNN3C=CC(c4cn[nH]c4)=C4OCCC43)c2)nc1
InChIInChI=1S/C27H31N7O3/c1-33(2)11-13-36-22-6-7-25(28-18-22)32-27(35)20-5-3-4-19(14-20)15-31-34-10-8-23(21-16-29-30-17-21)26-24(34)9-12-37-26/h3-8,10,14,16-18,24,31H,9,11-13,15H2,1-2H3,(H,29,30)(H,28,32,35)
InChIKeySBSDTMRKCQHWKO-UHFFFAOYSA-N
XLogP3.03
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide (CID 174217259) is N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide is CN(C)CCOc1ccc(NC(=O)c2cccc(CNN3C=CC(c4cn[nH]c4)=C4OCCC43)c2)nc1.
What is the InChIKey of N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide?
The InChIKey is SBSDTMRKCQHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-33(2)11-13-36-22-6-7-25(28-18-22)32-27(35)20-5-3-4-19(14-20)15-31-34-10-8-23(21-16-29-30-17-21)26-24(34)9-12-37-26/h3-8,10,14,16-18,24,31H,9,11-13,15H2,1-2H3,(H,29,30)(H,28,32,35).
What are the key properties of N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide?
N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide has a molecular weight of 501.59 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 174217259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).