[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid

C24H22BF2N5O3 — CID 59631113

IUPAC[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(B(O)O)cnc1N1CCOCC1
InChIInChI=1S/C24H22BF2N5O3/c1-14-22(18-4-2-3-5-28-18)30-19-12-16(26)11-17(27)21(19)23(14)31-20-10-15(25(33)34)13-29-24(20)32-6-8-35-9-7-32/h2-5,10-13,33-34H,6-9H2,1H3,(H,30,31)
InChIKeyHDQYERZIFNRVSY-UHFFFAOYSA-N
MW477.28 g/mol
LogP2.54
Rot. Bonds5

About [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid

[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid (PubChem CID 59631113) has the molecular formula C24H22BF2N5O3 and a molecular weight of 477.28 g/mol. Its IUPAC name is [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid
PubChem CID59631113
Molecular FormulaC24H22BF2N5O3
Molecular Weight477.28 g/mol
Exact Mass477.18
IUPAC Name[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(B(O)O)cnc1N1CCOCC1
InChIInChI=1S/C24H22BF2N5O3/c1-14-22(18-4-2-3-5-28-18)30-19-12-16(26)11-17(27)21(19)23(14)31-20-10-15(25(33)34)13-29-24(20)32-6-8-35-9-7-32/h2-5,10-13,33-34H,6-9H2,1H3,(H,30,31)
InChIKeyHDQYERZIFNRVSY-UHFFFAOYSA-N
XLogP2.54
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Sovleplenib
CID 71113742
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6g
CID 5328348
7-[6-(Dimethylamino)pyridin-3-Yl]-~{n}-[[(3~{s})-Piperidin-3-Yl]methyl]pyrido[3,4-B]pyrazin-5-Amine
CID 66555698
3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
CID 118310209
2-((2,6-dimethylmorpholino)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030066
2-(isopropoxymethyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 22030187
2-(((2S,6R)-2,6-dimethylmorpholino)methyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 44587857
Pyrido[4,3-d]pyrimidine deriv. 4r
CID 5328328
4-N-(3-methylphenyl)-6-N-[2-(morpholin-4-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328378
4-N-(3-methylphenyl)-6-N-[3-(morpholin-4-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328379
N~4~-[4-(Morpholin-4-Yl)phenyl]-N~6~-(Pyridin-3-Ylmethyl)pyrido[3,2-D]pyrimidine-4,6-Diamine
CID 73386687
5-(2,3-Dimethyl-cyclohexyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381850

Frequently Asked Questions

What is the IUPAC name of [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?
The IUPAC name of [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid (CID 59631113) is [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(B(O)O)cnc1N1CCOCC1.
What is the InChIKey of [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?
The InChIKey is HDQYERZIFNRVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BF2N5O3/c1-14-22(18-4-2-3-5-28-18)30-19-12-16(26)11-17(27)21(19)23(14)31-20-10-15(25(33)34)13-29-24(20)32-6-8-35-9-7-32/h2-5,10-13,33-34H,6-9H2,1H3,(H,30,31).
What are the key properties of [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?
[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid has a molecular weight of 477.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid is sourced from PubChem (CID 59631113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).