4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C23H25F3N8O — CID 59405748

IUPAC4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(n4)NCCO5)n3)c2)CC1
InChIInChI=1S/C23H25F3N8O/c1-33-8-10-34(11-9-33)16-4-2-3-15(13-16)29-22-28-14-17(23(24,25)26)20(32-22)30-19-6-5-18-21(31-19)27-7-12-35-18/h2-6,13-14H,7-12H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyMMIIZGVJCWAIDI-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.93
Rot. Bonds5

About 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 59405748) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID59405748
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(n4)NCCO5)n3)c2)CC1
InChIInChI=1S/C23H25F3N8O/c1-33-8-10-34(11-9-33)16-4-2-3-15(13-16)29-22-28-14-17(23(24,25)26)20(32-22)30-19-6-5-18-21(31-19)27-7-12-35-18/h2-6,13-14H,7-12H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyMMIIZGVJCWAIDI-UHFFFAOYSA-N
XLogP3.93
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405638
6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
CID 46239757
4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one
CID 59405670
6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 59405710
N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-amine
CID 91558444
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 69061379
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 59405748) is 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(n4)NCCO5)n3)c2)CC1.
What is the InChIKey of 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is MMIIZGVJCWAIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-33-8-10-34(11-9-33)16-4-2-3-15(13-16)29-22-28-14-17(23(24,25)26)20(32-22)30-19-6-5-18-21(31-19)27-7-12-35-18/h2-6,13-14H,7-12H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 486.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).