6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One

C36H37FN6O3 — CID 46909487

IUPAC6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one
SMILESCCN1CCN(CC1)C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=CC=C4)N5C=CC6=CC(=CC(=C6C5=O)F)C7CC7)CO
InChIInChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)
InChIKeyGOXMNRJCRDHRBQ-UHFFFAOYSA-N
MW620.70 g/mol
LogP4.20
Rot. Bonds8

About 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One

6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One (PubChem CID 46909487) has the molecular formula C36H37FN6O3 and a molecular weight of 620.70 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One
PubChem CID46909487
Molecular FormulaC36H37FN6O3
Molecular Weight620.70 g/mol
Exact Mass620.29
IUPAC Name6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one
SMILESCCN1CCN(CC1)C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=CC=C4)N5C=CC6=CC(=CC(=C6C5=O)F)C7CC7)CO
InChIInChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)
InChIKeyGOXMNRJCRDHRBQ-UHFFFAOYSA-N
XLogP4.20
TPSA92.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity1230

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One with MolForge

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Related Compounds

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6-(Dimethylamino)-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-3,4-Dihydroisoquinolin-1(2h)-One
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6-(Dimethylamino)-8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]isoquinolin-1(2h)-One
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2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596453
2-(5-fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
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CID 71526523

Frequently Asked Questions

What is the IUPAC name of 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One?
The IUPAC name of 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One (CID 46909487) is 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One?
The canonical SMILES for 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One is CCN1CCN(CC1)C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=CC=C4)N5C=CC6=CC(=CC(=C6C5=O)F)C7CC7)CO.
What is the InChIKey of 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One?
The InChIKey is GOXMNRJCRDHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39).
What are the key properties of 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One?
6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One has a molecular weight of 620.70 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One is sourced from PubChem (CID 46909487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).