2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide

C27H35FN6O3 — CID 140606857

IUPAC2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide
SMILESCC(C)COCCOc1ncc(F)c2c(NC3CCCCC3N)c(Nc3ncccc3C(N)=O)ccc12
InChIInChI=1S/C27H35FN6O3/c1-16(2)15-36-12-13-37-27-17-9-10-22(34-26-18(25(30)35)6-5-11-31-26)24(23(17)19(28)14-32-27)33-21-8-4-3-7-20(21)29/h5-6,9-11,14,16,20-21,33H,3-4,7-8,12-13,15,29H2,1-2H3,(H2,30,35)(H,31,34)
InChIKeyNHLCHPZSFUQWRU-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.34
Rot. Bonds11

About 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide

2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide (PubChem CID 140606857) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide
PubChem CID140606857
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide
SMILESCC(C)COCCOc1ncc(F)c2c(NC3CCCCC3N)c(Nc3ncccc3C(N)=O)ccc12
InChIInChI=1S/C27H35FN6O3/c1-16(2)15-36-12-13-37-27-17-9-10-22(34-26-18(25(30)35)6-5-11-31-26)24(23(17)19(28)14-32-27)33-21-8-4-3-7-20(21)29/h5-6,9-11,14,16,20-21,33H,3-4,7-8,12-13,15,29H2,1-2H3,(H2,30,35)(H,31,34)
InChIKeyNHLCHPZSFUQWRU-UHFFFAOYSA-N
XLogP4.34
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide (CID 140606857) is 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide is CC(C)COCCOc1ncc(F)c2c(NC3CCCCC3N)c(Nc3ncccc3C(N)=O)ccc12.
What is the InChIKey of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide?
The InChIKey is NHLCHPZSFUQWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-16(2)15-36-12-13-37-27-17-9-10-22(34-26-18(25(30)35)6-5-11-31-26)24(23(17)19(28)14-32-27)33-21-8-4-3-7-20(21)29/h5-6,9-11,14,16,20-21,33H,3-4,7-8,12-13,15,29H2,1-2H3,(H2,30,35)(H,31,34).
What are the key properties of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide?
2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-1-[2-(2-methylpropoxy)ethoxy]isoquinolin-6-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 140606857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).