4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine

C22H25F2N9O — CID 90431616

IUPAC4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine
SMILESCc1cc(Nc2nc(Oc3cc(F)c4c(cc(C)n4N)c3F)cc(N3CCN(C)CC3)n2)n[nH]1
InChIInChI=1S/C22H25F2N9O/c1-12-8-17(30-29-12)26-22-27-18(32-6-4-31(3)5-7-32)11-19(28-22)34-16-10-15(23)21-14(20(16)24)9-13(2)33(21)25/h8-11H,4-7,25H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyCHCLIRKPCMIRBU-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.05
Rot. Bonds5

About 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine

4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine (PubChem CID 90431616) has the molecular formula C22H25F2N9O and a molecular weight of 469.50 g/mol. Its IUPAC name is 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine.

Molecular Properties

Compound Name4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine
PubChem CID90431616
Molecular FormulaC22H25F2N9O
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine
SMILESCc1cc(Nc2nc(Oc3cc(F)c4c(cc(C)n4N)c3F)cc(N3CCN(C)CC3)n2)n[nH]1
InChIInChI=1S/C22H25F2N9O/c1-12-8-17(30-29-12)26-22-27-18(32-6-4-31(3)5-7-32)11-19(28-22)34-16-10-15(23)21-14(20(16)24)9-13(2)33(21)25/h8-11H,4-7,25H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyCHCLIRKPCMIRBU-UHFFFAOYSA-N
XLogP3.05
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine?
The IUPAC name of 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine (CID 90431616) is 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine.
What is the SMILES notation for 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine?
The canonical SMILES for 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine is Cc1cc(Nc2nc(Oc3cc(F)c4c(cc(C)n4N)c3F)cc(N3CCN(C)CC3)n2)n[nH]1.
What is the InChIKey of 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine?
The InChIKey is CHCLIRKPCMIRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N9O/c1-12-8-17(30-29-12)26-22-27-18(32-6-4-31(3)5-7-32)11-19(28-22)34-16-10-15(23)21-14(20(16)24)9-13(2)33(21)25/h8-11H,4-7,25H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine?
4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine has a molecular weight of 469.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-2-methyl-5-[6-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyindol-1-amine is sourced from PubChem (CID 90431616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).