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

C23H27N9O — CID 118351789

IUPAC4-methoxy-6-(4-methylpiperazin-1-yl)-3-N-[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(N)cc1Nc1nccc(-c2cnc3c(cnn3C)c2)n1
InChIInChI=1S/C23H27N9O/c1-30-6-8-32(9-7-30)20-12-21(33-3)19(11-17(20)24)29-23-25-5-4-18(28-23)15-10-16-14-27-31(2)22(16)26-13-15/h4-5,10-14H,6-9,24H2,1-3H3,(H,25,28,29)
InChIKeyVIBLHHKBAVDNEJ-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.51
Rot. Bonds5

About 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

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 (PubChem CID 118351789) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-methoxy-6-(4-methylpiperazin-1-yl)-3-N-[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID118351789
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name4-methoxy-6-(4-methylpiperazin-1-yl)-3-N-[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(N)cc1Nc1nccc(-c2cnc3c(cnn3C)c2)n1
InChIInChI=1S/C23H27N9O/c1-30-6-8-32(9-7-30)20-12-21(33-3)19(11-17(20)24)29-23-25-5-4-18(28-23)15-10-16-14-27-31(2)22(16)26-13-15/h4-5,10-14H,6-9,24H2,1-3H3,(H,25,28,29)
InChIKeyVIBLHHKBAVDNEJ-UHFFFAOYSA-N
XLogP2.51
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 178015651
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
4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 121280266
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 138649058
N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
CID 146498470
1-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazol-4-ol
CID 146368592
N-(2-methoxy-5-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888014
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 126667286
4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 86677317
N-(5-chloro-2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888006
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C)CC2)c(N)cc1Nc1nccc(-c2cnc3c(cnn3C)c2)n1.
What is the InChIKey of 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?
The InChIKey is VIBLHHKBAVDNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-30-6-8-32(9-7-30)20-12-21(33-3)19(11-17(20)24)29-23-25-5-4-18(28-23)15-10-16-14-27-31(2)22(16)26-13-15/h4-5,10-14H,6-9,24H2,1-3H3,(H,25,28,29).
What are the key properties of 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?
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 has a molecular weight of 445.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118351789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).