(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one

C18H20F3N7O3 — CID 178006793

IUPAC(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one
SMILESCC1(Nc2nc(Nc3cnn(C[C@@H]4CNC(=O)CO4)c(=O)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N7O3/c1-17(2-3-17)27-15-12(18(19,20)21)7-23-16(26-15)25-10-4-14(30)28(24-5-10)8-11-6-22-13(29)9-31-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,22,29)(H2,23,25,26,27)/t11-/m0/s1
InChIKeySJWYIKLLKAXPRW-NSHDSACASA-N
MW439.40 g/mol
LogP1.28
Rot. Bonds6

About (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one

(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one (PubChem CID 178006793) has the molecular formula C18H20F3N7O3 and a molecular weight of 439.40 g/mol. Its IUPAC name is (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one.

Molecular Properties

Compound Name(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one
PubChem CID178006793
Molecular FormulaC18H20F3N7O3
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one
SMILESCC1(Nc2nc(Nc3cnn(C[C@@H]4CNC(=O)CO4)c(=O)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N7O3/c1-17(2-3-17)27-15-12(18(19,20)21)7-23-16(26-15)25-10-4-14(30)28(24-5-10)8-11-6-22-13(29)9-31-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,22,29)(H2,23,25,26,27)/t11-/m0/s1
InChIKeySJWYIKLLKAXPRW-NSHDSACASA-N
XLogP1.28
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one
CID 178006936
2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
CID 171597792
2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006856
2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006906
2-[(5,5-dimethyloxolan-2-yl)methyl]-5-(propan-2-ylamino)pyridazin-3-one
CID 103219578
5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 142685603
3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide
CID 178006786
5-[[4-[(4-methylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10413120
6-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 157275377
4-N-methyl-2-N-[5-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093112
5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68534075
5-(cyclopropylmethylamino)-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
CID 103221982

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one?
The IUPAC name of (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one (CID 178006793) is (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one.
What is the SMILES notation for (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one?
The canonical SMILES for (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one is CC1(Nc2nc(Nc3cnn(C[C@@H]4CNC(=O)CO4)c(=O)c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one?
The InChIKey is SJWYIKLLKAXPRW-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3N7O3/c1-17(2-3-17)27-15-12(18(19,20)21)7-23-16(26-15)25-10-4-14(30)28(24-5-10)8-11-6-22-13(29)9-31-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,22,29)(H2,23,25,26,27)/t11-/m0/s1.
What are the key properties of (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one?
(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one has a molecular weight of 439.40 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one is sourced from PubChem (CID 178006793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).