2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol

C22H23FN4O3 — CID 22060456

IUPAC2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)cc1
InChIInChI=1S/C22H23FN4O3/c1-22(2,13-28)14-3-5-15(6-4-14)25-20-17(23)12-24-21(27-20)26-16-7-8-18-19(11-16)30-10-9-29-18/h3-8,11-12,28H,9-10,13H2,1-2H3,(H2,24,25,26,27)
InChIKeySZNFVMBYNNLVEP-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.14
Rot. Bonds6

About 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol

2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol (PubChem CID 22060456) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
PubChem CID22060456
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)cc1
InChIInChI=1S/C22H23FN4O3/c1-22(2,13-28)14-3-5-15(6-4-14)25-20-17(23)12-24-21(27-20)26-16-7-8-18-19(11-16)30-10-9-29-18/h3-8,11-12,28H,9-10,13H2,1-2H3,(H2,24,25,26,27)
InChIKeySZNFVMBYNNLVEP-UHFFFAOYSA-N
XLogP4.14
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol with MolForge

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Related Compounds

N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 11523723
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66759544
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
CID 68817102
2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
CID 22060368
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 174489420
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736680
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(5-methyl-3-phenyl-2H-1,3-oxazol-4-yl)pyrimidine-2,4-diamine
CID 22061050
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
CID 22060652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol (CID 22060456) is 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1ccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)cc1.
What is the InChIKey of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The InChIKey is SZNFVMBYNNLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-22(2,13-28)14-3-5-15(6-4-14)25-20-17(23)12-24-21(27-20)26-16-7-8-18-19(11-16)30-10-9-29-18/h3-8,11-12,28H,9-10,13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol has a molecular weight of 410.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 22060456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).