tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H34FN7O3 — CID 118581186

IUPACtert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(c1cc2ccccn2c1C1=CCN(C(=O)OC(C)(C)C)CC1)N1N=C(c2cc(O)cc(F)c2)C2C(N)=NC=NC21
InChIInChI=1S/C31H34FN7O3/c1-18(39-29-25(28(33)34-17-35-29)26(36-39)20-13-21(32)15-23(40)14-20)24-16-22-7-5-6-10-38(22)27(24)19-8-11-37(12-9-19)30(41)42-31(2,3)4/h5-8,10,13-18,25,29,40H,9,11-12H2,1-4H3,(H2,33,34,35)
InChIKeyHYTLZTSIJACWPA-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118581186) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118581186
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Nametert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(c1cc2ccccn2c1C1=CCN(C(=O)OC(C)(C)C)CC1)N1N=C(c2cc(O)cc(F)c2)C2C(N)=NC=NC21
InChIInChI=1S/C31H34FN7O3/c1-18(39-29-25(28(33)34-17-35-29)26(36-39)20-13-21(32)15-23(40)14-20)24-16-22-7-5-6-10-38(22)27(24)19-8-11-37(12-9-19)30(41)42-31(2,3)4/h5-8,10,13-18,25,29,40H,9,11-12H2,1-4H3,(H2,33,34,35)
InChIKeyHYTLZTSIJACWPA-UHFFFAOYSA-N
XLogP4.93
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118581186) is tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(c1cc2ccccn2c1C1=CCN(C(=O)OC(C)(C)C)CC1)N1N=C(c2cc(O)cc(F)c2)C2C(N)=NC=NC21.
What is the InChIKey of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HYTLZTSIJACWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-18(39-29-25(28(33)34-17-35-29)26(36-39)20-13-21(32)15-23(40)14-20)24-16-22-7-5-6-10-38(22)27(24)19-8-11-37(12-9-19)30(41)42-31(2,3)4/h5-8,10,13-18,25,29,40H,9,11-12H2,1-4H3,(H2,33,34,35).
What are the key properties of tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 571.66 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118581186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).