3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H22FN11 — CID 118612200

IUPAC3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2ccccn2c1-c1ccccn1)n1nc(-c2cc(F)cc(C3=NNNN3)c2)c2c(N)ncnc21
InChIInChI=1S/C27H22FN11/c1-15(20-13-19-6-3-5-9-38(19)24(20)21-7-2-4-8-30-21)39-27-22(25(29)31-14-32-27)23(35-39)16-10-17(12-18(28)11-16)26-33-36-37-34-26/h2-15,36-37H,1H3,(H,33,34)(H2,29,31,32)
InChIKeyRMXMEBNQCPYVFZ-UHFFFAOYSA-N
MW519.55 g/mol
LogP3.41
Rot. Bonds5

About 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118612200) has the molecular formula C27H22FN11 and a molecular weight of 519.55 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118612200
Molecular FormulaC27H22FN11
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2ccccn2c1-c1ccccn1)n1nc(-c2cc(F)cc(C3=NNNN3)c2)c2c(N)ncnc21
InChIInChI=1S/C27H22FN11/c1-15(20-13-19-6-3-5-9-38(19)24(20)21-7-2-4-8-30-21)39-27-22(25(29)31-14-32-27)23(35-39)16-10-17(12-18(28)11-16)26-33-36-37-34-26/h2-15,36-37H,1H3,(H,33,34)(H2,29,31,32)
InChIKeyRMXMEBNQCPYVFZ-UHFFFAOYSA-N
XLogP3.41
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118573005
4-[4-amino-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 137017647
3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573395
6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 118572891
3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573218
ethane;3-methyl-1-[1-(7-methyl-3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 144980078
1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 118573397
N-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-N-propylacetamide
CID 149474081
1-(3-pyridin-2-ylindolizin-2-yl)ethanamine
CID 118573040
3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118572928
3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573110
N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
CID 118627660

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118612200) is 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(c1cc2ccccn2c1-c1ccccn1)n1nc(-c2cc(F)cc(C3=NNNN3)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RMXMEBNQCPYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN11/c1-15(20-13-19-6-3-5-9-38(19)24(20)21-7-2-4-8-30-21)39-27-22(25(29)31-14-32-27)23(35-39)16-10-17(12-18(28)11-16)26-33-36-37-34-26/h2-15,36-37H,1H3,(H,33,34)(H2,29,31,32).
What are the key properties of 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 519.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-tetrazol-5-yl)-5-fluorophenyl]-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118612200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).