3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine

C20H28ClN7O2 — CID 144945580

IUPAC3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(N)cc1Nc1ncc(Cl)c(OC2CN(C)C2)n1
InChIInChI=1S/C20H28ClN7O2/c1-26-4-6-28(7-5-26)17-9-18(29-3)16(8-15(17)22)24-20-23-10-14(21)19(25-20)30-13-11-27(2)12-13/h8-10,13H,4-7,11-12,22H2,1-3H3,(H,23,24,25)
InChIKeyKYKIAEMUYMINPN-UHFFFAOYSA-N
MW433.94 g/mol
LogP1.91
Rot. Bonds6

About 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine

3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine (PubChem CID 144945580) has the molecular formula C20H28ClN7O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
PubChem CID144945580
Molecular FormulaC20H28ClN7O2
Molecular Weight433.94 g/mol
Exact Mass433.20
IUPAC Name3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(N)cc1Nc1ncc(Cl)c(OC2CN(C)C2)n1
InChIInChI=1S/C20H28ClN7O2/c1-26-4-6-28(7-5-26)17-9-18(29-3)16(8-15(17)22)24-20-23-10-14(21)19(25-20)30-13-11-27(2)12-13/h8-10,13H,4-7,11-12,22H2,1-3H3,(H,23,24,25)
InChIKeyKYKIAEMUYMINPN-UHFFFAOYSA-N
XLogP1.91
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 73292722
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
4-methoxy-6-(4-methylpiperazin-1-yl)-3-N-[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 118351789
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
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-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid
CID 126618254
N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464472
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine
CID 174839968
N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464534
4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 67410870
1-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazol-4-ol
CID 146368592
1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one
CID 155457111

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine (CID 144945580) is 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine is COc1cc(N2CCN(C)CC2)c(N)cc1Nc1ncc(Cl)c(OC2CN(C)C2)n1.
What is the InChIKey of 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The InChIKey is KYKIAEMUYMINPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O2/c1-26-4-6-28(7-5-26)17-9-18(29-3)16(8-15(17)22)24-20-23-10-14(21)19(25-20)30-13-11-27(2)12-13/h8-10,13H,4-7,11-12,22H2,1-3H3,(H,23,24,25).
What are the key properties of 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine has a molecular weight of 433.94 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-chloro-4-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 144945580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).