5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide

C21H22N6O2 — CID 89483300

IUPAC5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCNc1ncccn1)c1cncc(-c2c[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C21H22N6O2/c28-19(23-8-9-26-21-24-6-3-7-25-21)15-10-14(11-22-12-15)18-13-27-20(29)17-5-2-1-4-16(17)18/h3,6-7,10-13H,1-2,4-5,8-9H2,(H,23,28)(H,27,29)(H,24,25,26)
InChIKeyCMKYJOUMXMYNSQ-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.95
Rot. Bonds6

About 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide

5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide (PubChem CID 89483300) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide
PubChem CID89483300
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCNc1ncccn1)c1cncc(-c2c[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C21H22N6O2/c28-19(23-8-9-26-21-24-6-3-7-25-21)15-10-14(11-22-12-15)18-13-27-20(29)17-5-2-1-4-16(17)18/h3,6-7,10-13H,1-2,4-5,8-9H2,(H,23,28)(H,27,29)(H,24,25,26)
InChIKeyCMKYJOUMXMYNSQ-UHFFFAOYSA-N
XLogP1.95
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid
CID 59463813
5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxamide
CID 68502003
N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]pyridine-3-carboxamide
CID 11163897
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 47036702
4-(2-oxopyrrolidin-1-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 51081174
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
(5S)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 51941154
5-(2,3-difluorophenyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 42845828
5-(2-fluorophenyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 46033116
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
5-(2-fluorophenyl)-N-(1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)pyridine-3-carboxamide
CID 167747959

Frequently Asked Questions

What is the IUPAC name of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide (CID 89483300) is 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide is O=C(NCCNc1ncccn1)c1cncc(-c2c[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is CMKYJOUMXMYNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-19(23-8-9-26-21-24-6-3-7-25-21)15-10-14(11-22-12-15)18-13-27-20(29)17-5-2-1-4-16(17)18/h3,6-7,10-13H,1-2,4-5,8-9H2,(H,23,28)(H,27,29)(H,24,25,26).
What are the key properties of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide?
5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 89483300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).