7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one

C23H28FN7O2 — CID 177378750

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc2c1F
InChIInChI=1S/C23H28FN7O2/c24-20-16-13-26-30-23(32)19(16)21(29-22(20)28-18-7-2-1-6-17(18)25)27-14-4-3-5-15(12-14)31-8-10-33-11-9-31/h3-5,12-13,17-18H,1-2,6-11,25H2,(H,30,32)(H2,27,28,29)/t17-,18+/m0/s1
InChIKeyZRAVPIZILHDOJY-ZWKOTPCHSA-N
MW453.52 g/mol
LogP2.72
Rot. Bonds5

About 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one

7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 177378750) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID177378750
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc2c1F
InChIInChI=1S/C23H28FN7O2/c24-20-16-13-26-30-23(32)19(16)21(29-22(20)28-18-7-2-1-6-17(18)25)27-14-4-3-5-15(12-14)31-8-10-33-11-9-31/h3-5,12-13,17-18H,1-2,6-11,25H2,(H,30,32)(H2,27,28,29)/t17-,18+/m0/s1
InChIKeyZRAVPIZILHDOJY-ZWKOTPCHSA-N
XLogP2.72
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.72
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
7-[(2-aminocyclohexyl)amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155524475
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155554781
6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 44180606
8-(4-morpholin-4-ylanilino)-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one
CID 58094024
7-Fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 162678095
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
2-Anilino-7-morpholin-4-yl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10162038
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-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378749
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 177378751

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (CID 177378750) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is N[C@H]1CCCC[C@H]1Nc1nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc2c1F.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is ZRAVPIZILHDOJY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H28FN7O2/c24-20-16-13-26-30-23(32)19(16)21(29-22(20)28-18-7-2-1-6-17(18)25)27-14-4-3-5-15(12-14)31-8-10-33-11-9-31/h3-5,12-13,17-18H,1-2,6-11,25H2,(H,30,32)(H2,27,28,29)/t17-,18+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 453.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177378750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).