1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C22H26ClN5O2 — CID 18186496

IUPAC1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H26ClN5O2/c1-15(2)24-12-18(29)14-30-19-10-8-17(9-11-19)27-22-25-13-20(23)21(28-22)26-16-6-4-3-5-7-16/h3-11,13,15,18,24,29H,12,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyIJDOCVZCRNPQLK-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.35
Rot. Bonds10

About 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 18186496) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID18186496
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H26ClN5O2/c1-15(2)24-12-18(29)14-30-19-10-8-17(9-11-19)27-22-25-13-20(23)21(28-22)26-16-6-4-3-5-7-16/h3-11,13,15,18,24,29H,12,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyIJDOCVZCRNPQLK-UHFFFAOYSA-N
XLogP4.35
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
CID 18186473
1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride
CID 18186500
5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
CID 18186497
1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 21300395
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 18186496) is 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is IJDOCVZCRNPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-15(2)24-12-18(29)14-30-19-10-8-17(9-11-19)27-22-25-13-20(23)21(28-22)26-16-6-4-3-5-7-16/h3-11,13,15,18,24,29H,12,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 427.94 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 18186496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).