7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one

C24H31FN8O — CID 177378749

IUPAC7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCN1CCN(c2cccc(Nc3nc(NC4CCCCC4N)c(F)c4cn[nH]c(=O)c34)c2)CC1
InChIInChI=1S/C24H31FN8O/c1-32-9-11-33(12-10-32)16-6-4-5-15(13-16)28-22-20-17(14-27-31-24(20)34)21(25)23(30-22)29-19-8-3-2-7-18(19)26/h4-6,13-14,18-19H,2-3,7-12,26H2,1H3,(H,31,34)(H2,28,29,30)
InChIKeySKWMCJUXNIHCCJ-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.63
Rot. Bonds5

About 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one

7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 177378749) has the molecular formula C24H31FN8O and a molecular weight of 466.57 g/mol. Its IUPAC name is 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID177378749
Molecular FormulaC24H31FN8O
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCN1CCN(c2cccc(Nc3nc(NC4CCCCC4N)c(F)c4cn[nH]c(=O)c34)c2)CC1
InChIInChI=1S/C24H31FN8O/c1-32-9-11-33(12-10-32)16-6-4-5-15(13-16)28-22-20-17(14-27-31-24(20)34)21(25)23(30-22)29-19-8-3-2-7-18(19)26/h4-6,13-14,18-19H,2-3,7-12,26H2,1H3,(H,31,34)(H2,28,29,30)
InChIKeySKWMCJUXNIHCCJ-UHFFFAOYSA-N
XLogP2.63
TPSA115.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

7-(((1R,2S)-2-Aminocyclohexyl)amino)-4-oxo-5-(m-tolylamino)-3,4-dihydropyrido[3,4-d]pyridazine-8-carbonitrile
CID 138393287
6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one
CID 123328993
7-[(2-aminocyclohexyl)amino]-8-chloro-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155520028
7-[(2-aminocyclohexyl)amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155524475
7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155525990
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155554781
6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-2H-2,7-naphthyridin-1-one
CID 155560050
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 172638984
7-[(2-aminocyclohexyl)amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 138962078
7-[(2-aminocyclohexyl)amino]-8-fluoro-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378746
7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[(1-methylpyrazol-4-yl)amino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378747
7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378750

Frequently Asked Questions

What is the IUPAC name of 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one (CID 177378749) is 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one is CN1CCN(c2cccc(Nc3nc(NC4CCCCC4N)c(F)c4cn[nH]c(=O)c34)c2)CC1.
What is the InChIKey of 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is SKWMCJUXNIHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN8O/c1-32-9-11-33(12-10-32)16-6-4-5-15(13-16)28-22-20-17(14-27-31-24(20)34)21(25)23(30-22)29-19-8-3-2-7-18(19)26/h4-6,13-14,18-19H,2-3,7-12,26H2,1H3,(H,31,34)(H2,28,29,30).
What are the key properties of 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one?
7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 466.57 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177378749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).