1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol

C19H17ClF2N6O2 — CID 144999641

IUPAC1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol
SMILES[H]/N=C(\c1cc(NCC(C)O)ncc1Cl)c1cnc(Oc2ccc(F)cc2F)nc1N
InChIInChI=1S/C19H17ClF2N6O2/c1-9(29)6-25-16-5-11(13(20)8-26-16)17(23)12-7-27-19(28-18(12)24)30-15-3-2-10(21)4-14(15)22/h2-5,7-9,23,29H,6H2,1H3,(H,25,26)(H2,24,27,28)/b23-17+
InChIKeyZJPURTMWHXBTBF-HAVVHWLPSA-N
MW434.83 g/mol
LogP3.39
Rot. Bonds7

About 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol

1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol (PubChem CID 144999641) has the molecular formula C19H17ClF2N6O2 and a molecular weight of 434.83 g/mol. Its IUPAC name is 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol
PubChem CID144999641
Molecular FormulaC19H17ClF2N6O2
Molecular Weight434.83 g/mol
Exact Mass434.11
IUPAC Name1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol
SMILES[H]/N=C(\c1cc(NCC(C)O)ncc1Cl)c1cnc(Oc2ccc(F)cc2F)nc1N
InChIInChI=1S/C19H17ClF2N6O2/c1-9(29)6-25-16-5-11(13(20)8-26-16)17(23)12-7-27-19(28-18(12)24)30-15-3-2-10(21)4-14(15)22/h2-5,7-9,23,29H,6H2,1H3,(H,25,26)(H2,24,27,28)/b23-17+
InChIKeyZJPURTMWHXBTBF-HAVVHWLPSA-N
XLogP3.39
TPSA130.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 59812869
(2-chlorophenyl)-[6-(2,4-difluorophenoxy)-4-fluoro-2-(2-hydroxypropylamino)-3-pyridinyl]methanone
CID 68879730
1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one
CID 91268877
2-(2,4-difluorophenoxy)pyrimidin-4-amine
CID 116797635
2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol
CID 59834308
4-(2,4-difluorophenoxy)-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 80862644
6-(2,4-difluorophenoxy)-N-(2-methylsulfonylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580691
(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 137329687
6-(2,4-difluorophenoxy)-N-ethylpyrimidin-4-amine
CID 80862793
4-(2,4-difluorophenoxy)-5-fluoropyrimidin-2-amine
CID 80862564
3-(2,4-difluorophenoxy)butanimidamide
CID 114995388
(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 163237982

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol (CID 144999641) is 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol is [H]/N=C(\c1cc(NCC(C)O)ncc1Cl)c1cnc(Oc2ccc(F)cc2F)nc1N.
What is the InChIKey of 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol?
The InChIKey is ZJPURTMWHXBTBF-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H17ClF2N6O2/c1-9(29)6-25-16-5-11(13(20)8-26-16)17(23)12-7-27-19(28-18(12)24)30-15-3-2-10(21)4-14(15)22/h2-5,7-9,23,29H,6H2,1H3,(H,25,26)(H2,24,27,28)/b23-17+.
What are the key properties of 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol?
1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol has a molecular weight of 434.83 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-amino-2-(2,4-difluorophenoxy)pyrimidine-5-carboximidoyl]-5-chloro-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 144999641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).