3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

C22H30N10O2 — CID 58976139

IUPAC3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cc(N3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C22H30N10O2/c1-29-5-7-31(8-6-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-4-3-16(13-18(17)33-2)30-9-11-34-12-10-30/h3-4,13-15H,5-12H2,1-2H3,(H3,23,26,27,28)
InChIKeyOMZVOGLWTRWSCG-UHFFFAOYSA-N
MW466.55 g/mol
LogP0.98
Rot. Bonds6

About 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976139) has the molecular formula C22H30N10O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
PubChem CID58976139
Molecular FormulaC22H30N10O2
Molecular Weight466.55 g/mol
Exact Mass466.26
IUPAC Name3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cc(N3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C22H30N10O2/c1-29-5-7-31(8-6-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-4-3-16(13-18(17)33-2)30-9-11-34-12-10-30/h3-4,13-15H,5-12H2,1-2H3,(H3,23,26,27,28)
InChIKeyOMZVOGLWTRWSCG-UHFFFAOYSA-N
XLogP0.98
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976674
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976216
ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 58976640
[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 68887567
1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976675
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
CID 25242525
1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976306
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
N-(2-methoxy-4-morpholin-4-ylphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865823
4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide
CID 68958716
3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
CID 161490281
3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976353

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (CID 58976139) is 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cc(N3CCN(C)CC3)ncn2)n1.
What is the InChIKey of 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is OMZVOGLWTRWSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N10O2/c1-29-5-7-31(8-6-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-4-3-16(13-18(17)33-2)30-9-11-34-12-10-30/h3-4,13-15H,5-12H2,1-2H3,(H3,23,26,27,28).
What are the key properties of 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 466.55 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).