6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine

C33H41N7O3 — CID 145392573

IUPAC6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine
SMILESCC(C)N1CCC(Oc2cc(C3(Nc4cc5cc(-c6cnn(C)c6CN6CCOCC6)ccc5cn4)CO3)ccn2)CC1
InChIInChI=1S/C33H41N7O3/c1-23(2)40-10-7-28(8-11-40)43-32-18-27(6-9-34-32)33(22-42-33)37-31-17-26-16-24(4-5-25(26)19-35-31)29-20-36-38(3)30(29)21-39-12-14-41-15-13-39/h4-6,9,16-20,23,28H,7-8,10-15,21-22H2,1-3H3,(H,35,37)
InChIKeyHEWVBKBABYOQJV-UHFFFAOYSA-N
MW583.74 g/mol
LogP4.41
Rot. Bonds9

About 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine

6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine (PubChem CID 145392573) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine
PubChem CID145392573
Molecular FormulaC33H41N7O3
Molecular Weight583.74 g/mol
Exact Mass583.33
IUPAC Name6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine
SMILESCC(C)N1CCC(Oc2cc(C3(Nc4cc5cc(-c6cnn(C)c6CN6CCOCC6)ccc5cn4)CO3)ccn2)CC1
InChIInChI=1S/C33H41N7O3/c1-23(2)40-10-7-28(8-11-40)43-32-18-27(6-9-34-32)33(22-42-33)37-31-17-26-16-24(4-5-25(26)19-35-31)29-20-36-38(3)30(29)21-39-12-14-41-15-13-39/h4-6,9,16-20,23,28H,7-8,10-15,21-22H2,1-3H3,(H,35,37)
InChIKeyHEWVBKBABYOQJV-UHFFFAOYSA-N
XLogP4.41
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.74
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(1-propan-2-ylpiperidin-4-yl)oxy-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 162660641
4-isopropoxy-2-((S)-3-methylmorpholin-4-yl)-8-(1H-pyrazol-3-yl)-[1,7]naphthyridine
CID 118869159
4-benzyloxy-2-(morpholin-4-yl)-8-(1H-pyrazol-3-yl)-[1,7]naphthyridine
CID 118869230
4-(2-ethoxypyridin-3-yl)-2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869414
4-ethoxy-2-(morpholin-4-yl)-8-(1H-pyrazol-3-yl)-[1,7]naphthyridine
CID 118869463
(3R)-3-methyl-4-[4-(2-propan-2-yloxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869643
4-(6-ethoxypyridin-3-yl)-2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869666
4-isopropoxy-2-(morpholin-4-yl)-8-(1H-pyrazol-3-yl)-[1,7]naphthyridine
CID 118890364
4-isopropoxy-2-((R)-3-methylmorpholin-4-yl)-8-(1H-pyrazol-3-yl)-[1,7]naphthyridine
CID 118890759
2-(morpholin-4-yl)-4-[2-(propan-2-yloxy)pyridin-3-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 122585608
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)oxypyridine-4-carboxamide
CID 132056972
N-[(Z)-1-[2-(azetidin-3-yloxy)-4-pyridinyl]prop-1-enyl]-6-[2-(2-fluoroethyl)-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoquinolin-3-amine
CID 153384616

Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine?
The IUPAC name of 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine (CID 145392573) is 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine.
What is the SMILES notation for 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine?
The canonical SMILES for 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine is CC(C)N1CCC(Oc2cc(C3(Nc4cc5cc(-c6cnn(C)c6CN6CCOCC6)ccc5cn4)CO3)ccn2)CC1.
What is the InChIKey of 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine?
The InChIKey is HEWVBKBABYOQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-23(2)40-10-7-28(8-11-40)43-32-18-27(6-9-34-32)33(22-42-33)37-31-17-26-16-24(4-5-25(26)19-35-31)29-20-36-38(3)30(29)21-39-12-14-41-15-13-39/h4-6,9,16-20,23,28H,7-8,10-15,21-22H2,1-3H3,(H,35,37).
What are the key properties of 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine?
6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine has a molecular weight of 583.74 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]-N-[2-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]oxiran-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 145392573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).