1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol

C24H29FN6O2 — CID 147828302

IUPAC1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESC=CC(=C)Nc1cccc(NC2=C(F)C=NC(C)(Nc3ccc(OCC(C)(C)O)nc3)N2)c1
InChIInChI=1S/C24H29FN6O2/c1-6-16(2)28-17-8-7-9-18(12-17)29-22-20(25)14-27-24(5,31-22)30-19-10-11-21(26-13-19)33-15-23(3,4)32/h6-14,28-32H,1-2,15H2,3-5H3
InChIKeyQMVXMUAMBLNJAD-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.35
Rot. Bonds10

About 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol

1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 147828302) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID147828302
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESC=CC(=C)Nc1cccc(NC2=C(F)C=NC(C)(Nc3ccc(OCC(C)(C)O)nc3)N2)c1
InChIInChI=1S/C24H29FN6O2/c1-6-16(2)28-17-8-7-9-18(12-17)29-22-20(25)14-27-24(5,31-22)30-19-10-11-21(26-13-19)33-15-23(3,4)32/h6-14,28-32H,1-2,15H2,3-5H3
InChIKeyQMVXMUAMBLNJAD-UHFFFAOYSA-N
XLogP4.35
TPSA102.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol with MolForge

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Related Compounds

N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide
CID 163980895
3-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-3-hydroxy-2-methylpropanenitrile
CID 138569228
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174686
1-[(5-amino-2-pyridinyl)oxy]-2-methylpropan-2-ol;ethane
CID 143919446
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-buta-1,3-dien-2-yl-9,9-dimethylfluoren-3-amine
CID 135227648
[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten
CID 140882562
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine;hydrochloride
CID 174836554
methyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035161
N-[(2,6-difluorophenyl)methyl]-6-(2-methoxyethoxy)pyridin-3-amine
CID 43688333
N-[4-fluoro-3-[[2-(pyridin-3-ylamino)-1H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxy]phenyl]prop-2-enamide
CID 135329551
N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174798

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 147828302) is 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol is C=CC(=C)Nc1cccc(NC2=C(F)C=NC(C)(Nc3ccc(OCC(C)(C)O)nc3)N2)c1.
What is the InChIKey of 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is QMVXMUAMBLNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-6-16(2)28-17-8-7-9-18(12-17)29-22-20(25)14-27-24(5,31-22)30-19-10-11-21(26-13-19)33-15-23(3,4)32/h6-14,28-32H,1-2,15H2,3-5H3.
What are the key properties of 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 452.53 g/mol, XLogP of 4.35, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 147828302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).