3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol

C20H17F2N5O — CID 144832280

IUPAC3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccc(F)cc2C1
InChIInChI=1S/C20H17F2N5O/c21-13-2-1-10-5-15(6-11(10)3-13)27-20-17(19(24)25-9-26-20)18(23)12-4-14(22)8-16(28)7-12/h1-4,7-9,15,23,28H,5-6H2,(H3,24,25,26,27)/b23-18+
InChIKeyBLFGWYKQZKAGLW-PTGBLXJZSA-N
MW381.39 g/mol
LogP3.04
Rot. Bonds4

About 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol

3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol (PubChem CID 144832280) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
PubChem CID144832280
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccc(F)cc2C1
InChIInChI=1S/C20H17F2N5O/c21-13-2-1-10-5-15(6-11(10)3-13)27-20-17(19(24)25-9-26-20)18(23)12-4-14(22)8-16(28)7-12/h1-4,7-9,15,23,28H,5-6H2,(H3,24,25,26,27)/b23-18+
InChIKeyBLFGWYKQZKAGLW-PTGBLXJZSA-N
XLogP3.04
TPSA107.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832497
3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832228
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane
CID 144832428
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol
CID 144832436
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
2-[(6-fluoroquinazolin-4-yl)amino]-2,3-dihydro-1H-inden-5-ol
CID 90446084
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
3-[4-amino-1-(5-fluoro-2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025658
3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one
CID 139471822
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol (CID 144832280) is 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol is [H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccc(F)cc2C1.
What is the InChIKey of 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The InChIKey is BLFGWYKQZKAGLW-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H17F2N5O/c21-13-2-1-10-5-15(6-11(10)3-13)27-20-17(19(24)25-9-26-20)18(23)12-4-14(22)8-16(28)7-12/h1-4,7-9,15,23,28H,5-6H2,(H3,24,25,26,27)/b23-18+.
What are the key properties of 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol has a molecular weight of 381.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol is sourced from PubChem (CID 144832280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).