5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C25H35N9O — CID 175472470

IUPAC5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1-c1cnc(N)nc1N
InChIInChI=1S/C25H35N9O/c1-31-8-10-33(11-9-31)18-4-6-34(7-5-18)22-13-23(35-3)20(21-15-28-25(27)30-24(21)26)12-19(22)17-14-29-32(2)16-17/h12-16,18H,4-11H2,1-3H3,(H4,26,27,28,30)
InChIKeyJCEIVCZXULKKOW-UHFFFAOYSA-N
MW477.62 g/mol
LogP1.93
Rot. Bonds5

About 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 175472470) has the molecular formula C25H35N9O and a molecular weight of 477.62 g/mol. Its IUPAC name is 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID175472470
Molecular FormulaC25H35N9O
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Name5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1-c1cnc(N)nc1N
InChIInChI=1S/C25H35N9O/c1-31-8-10-33(11-9-31)18-4-6-34(7-5-18)22-13-23(35-3)20(21-15-28-25(27)30-24(21)26)12-19(22)17-14-29-32(2)16-17/h12-16,18H,4-11H2,1-3H3,(H4,26,27,28,30)
InChIKeyJCEIVCZXULKKOW-UHFFFAOYSA-N
XLogP1.93
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838663
N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide
CID 171491333
5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine
CID 166171891
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
CID 167581665
N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871103
5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 172765974
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)aniline
CID 166095449
4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine
CID 167451148
3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-methylpyrido[3,4-b]pyrazine-2,5-diamine
CID 169303865
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 168838432
5-bromo-2-chloro-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)pyrimidin-4-amine;5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 167600944
N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 171491234

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 175472470) is 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1-c1cnc(N)nc1N.
What is the InChIKey of 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JCEIVCZXULKKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O/c1-31-8-10-33(11-9-31)18-4-6-34(7-5-18)22-13-23(35-3)20(21-15-28-25(27)30-24(21)26)12-19(22)17-14-29-32(2)16-17/h12-16,18H,4-11H2,1-3H3,(H4,26,27,28,30).
What are the key properties of 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 477.62 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175472470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).