2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide

C22H25FN6O2 — CID 140606721

IUPAC2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide
SMILESCOc1cc(N[C@@H]2CCCC[C@@H]2N)c2c(F)c(Nc3ncccc3C(N)=O)cnc2c1
InChIInChI=1S/C22H25FN6O2/c1-31-12-9-16-19(17(10-12)28-15-7-3-2-6-14(15)24)20(23)18(11-27-16)29-22-13(21(25)30)5-4-8-26-22/h4-5,8-11,14-15,28H,2-3,6-7,24H2,1H3,(H2,25,30)(H,26,29)/t14-,15+/m0/s1
InChIKeyUKLXOTZZBIADAI-LSDHHAIUSA-N
MW424.48 g/mol
LogP3.30
Rot. Bonds6

About 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide

2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 140606721) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide
PubChem CID140606721
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide
SMILESCOc1cc(N[C@@H]2CCCC[C@@H]2N)c2c(F)c(Nc3ncccc3C(N)=O)cnc2c1
InChIInChI=1S/C22H25FN6O2/c1-31-12-9-16-19(17(10-12)28-15-7-3-2-6-14(15)24)20(23)18(11-27-16)29-22-13(21(25)30)5-4-8-26-22/h4-5,8-11,14-15,28H,2-3,6-7,24H2,1H3,(H2,25,30)(H,26,29)/t14-,15+/m0/s1
InChIKeyUKLXOTZZBIADAI-LSDHHAIUSA-N
XLogP3.30
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide (CID 140606721) is 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide is COc1cc(N[C@@H]2CCCC[C@@H]2N)c2c(F)c(Nc3ncccc3C(N)=O)cnc2c1.
What is the InChIKey of 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is UKLXOTZZBIADAI-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-31-12-9-16-19(17(10-12)28-15-7-3-2-6-14(15)24)20(23)18(11-27-16)29-22-13(21(25)30)5-4-8-26-22/h4-5,8-11,14-15,28H,2-3,6-7,24H2,1H3,(H2,25,30)(H,26,29)/t14-,15+/m0/s1.
What are the key properties of 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide?
2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-4-fluoro-7-methoxyquinolin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 140606721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).