5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine

C37H34F2N16O — CID 144858907

IUPAC5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine
SMILESCOC[C@H]1CCCN1c1nc(-n2cc(C3CN(c4nc(-n5cccn5)nc(Nc5cnccn5)c4F)Cc4ccccc43)cn2)nc(Nc2cnccn2)c1F
InChIInChI=1S/C37H34F2N16O/c1-56-22-25-7-4-14-53(25)35-31(39)33(47-29-18-41-11-13-43-29)49-37(51-35)55-20-24(16-45-55)27-21-52(19-23-6-2-3-8-26(23)27)34-30(38)32(46-28-17-40-10-12-42-28)48-36(50-34)54-15-5-9-44-54/h2-3,5-6,8-13,15-18,20,25,27H,4,7,14,19,21-22H2,1H3,(H,42,46,48,50)(H,43,47,49,51)/t25-,27?/m1/s1
InChIKeyAQZFFCZHFNNUSX-CSMDKSQMSA-N
MW756.79 g/mol
LogP4.75
Rot. Bonds11

About 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine

5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine (PubChem CID 144858907) has the molecular formula C37H34F2N16O and a molecular weight of 756.79 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine
PubChem CID144858907
Molecular FormulaC37H34F2N16O
Molecular Weight756.79 g/mol
Exact Mass756.31
IUPAC Name5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine
SMILESCOC[C@H]1CCCN1c1nc(-n2cc(C3CN(c4nc(-n5cccn5)nc(Nc5cnccn5)c4F)Cc4ccccc43)cn2)nc(Nc2cnccn2)c1F
InChIInChI=1S/C37H34F2N16O/c1-56-22-25-7-4-14-53(25)35-31(39)33(47-29-18-41-11-13-43-29)49-37(51-35)55-20-24(16-45-55)27-21-52(19-23-6-2-3-8-26(23)27)34-30(38)32(46-28-17-40-10-12-42-28)48-36(50-34)54-15-5-9-44-54/h2-3,5-6,8-13,15-18,20,25,27H,4,7,14,19,21-22H2,1H3,(H,42,46,48,50)(H,43,47,49,51)/t25-,27?/m1/s1
InChIKeyAQZFFCZHFNNUSX-CSMDKSQMSA-N
XLogP4.75
TPSA178.53 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.79
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine (CID 144858907) is 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine is COC[C@H]1CCCN1c1nc(-n2cc(C3CN(c4nc(-n5cccn5)nc(Nc5cnccn5)c4F)Cc4ccccc43)cn2)nc(Nc2cnccn2)c1F.
What is the InChIKey of 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine?
The InChIKey is AQZFFCZHFNNUSX-CSMDKSQMSA-N. The full InChI is InChI=1S/C37H34F2N16O/c1-56-22-25-7-4-14-53(25)35-31(39)33(47-29-18-41-11-13-43-29)49-37(51-35)55-20-24(16-45-55)27-21-52(19-23-6-2-3-8-26(23)27)34-30(38)32(46-28-17-40-10-12-42-28)48-36(50-34)54-15-5-9-44-54/h2-3,5-6,8-13,15-18,20,25,27H,4,7,14,19,21-22H2,1H3,(H,42,46,48,50)(H,43,47,49,51)/t25-,27?/m1/s1.
What are the key properties of 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine?
5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine has a molecular weight of 756.79 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[2-[5-fluoro-6-(pyrazin-2-ylamino)-2-pyrazol-1-ylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrazol-1-yl]-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyrazin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 144858907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).