1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol

C22H26ClN5O2 — CID 67962547

IUPAC1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol
SMILESCNc1cc(C)ccc1Nc1nc(Nc2cccc(OCC(C)O)c2C)ncc1Cl
InChIInChI=1S/C22H26ClN5O2/c1-13-8-9-18(19(10-13)24-4)26-21-16(23)11-25-22(28-21)27-17-6-5-7-20(15(17)3)30-12-14(2)29/h5-11,14,24,29H,12H2,1-4H3,(H2,25,26,27,28)
InChIKeyJYIXTDDYYJOEIH-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.04
Rot. Bonds8

About 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol

1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol (PubChem CID 67962547) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol
PubChem CID67962547
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol
SMILESCNc1cc(C)ccc1Nc1nc(Nc2cccc(OCC(C)O)c2C)ncc1Cl
InChIInChI=1S/C22H26ClN5O2/c1-13-8-9-18(19(10-13)24-4)26-21-16(23)11-25-22(28-21)27-17-6-5-7-20(15(17)3)30-12-14(2)29/h5-11,14,24,29H,12H2,1-4H3,(H2,25,26,27,28)
InChIKeyJYIXTDDYYJOEIH-UHFFFAOYSA-N
XLogP5.04
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol?
The IUPAC name of 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol (CID 67962547) is 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol?
The canonical SMILES for 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol is CNc1cc(C)ccc1Nc1nc(Nc2cccc(OCC(C)O)c2C)ncc1Cl.
What is the InChIKey of 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol?
The InChIKey is JYIXTDDYYJOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-13-8-9-18(19(10-13)24-4)26-21-16(23)11-25-22(28-21)27-17-6-5-7-20(15(17)3)30-12-14(2)29/h5-11,14,24,29H,12H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol?
1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol has a molecular weight of 427.94 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol is sourced from PubChem (CID 67962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).